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Kenji Shiraishi

Section

Center for Innovative Integrated Electronic Systems

Job title

Professor

researchmap

https://researchmap.jp/read0078346

J-GLOBAL ID

200901057107029249

Research History 8

2025/04 - Present

Tohoku University　Center for Innovative Integrated Electronic Systems　Proffessor
2015/10 - 2025/03

Nagoya University　Institute of Materials and Systems for Sustainability　Professor
2013/05 - 2015/09

Nagoya University　Graduate School of Engineering, Computational Science and Engineering
2007/10/16 - 2013/05/15

筑波大学教授大学院数理物質科学研究科
2007/04/01 - 2007/10/15

筑波大学准教授大学院数理物質科学研究科
2004/04/01 - 2007/03/31

筑波大学助教授大学院数理物質科学研究科
2001/01/01 - 2004/03/31

筑波大学助教授物理学系
1988/04/01 - 2000/12/31

日本電信電話株式会社

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Education 1

The University of Tokyo　Graduate School, Division of Science

1978/04/01 - 1988/03

Professional Memberships 3

IEEE

2005/12 -
応用物理学会
日本表面真空学会

Research Areas 1

Nanotechnology/Materials / Thin-film surfaces and interfaces /

Papers 541

Origin of shallow hole traps at GaN/SiO2 interface studied from density functional theory

Yuansheng Zhao, Atsushi Oshiyama, Kenji Shiraishi

Physical Review Materials　2026/09/03

DOI： 10.1103/yn7x-9ldh 　
Computational analysis of 4H-SiC/SiO2 interfaces: atomic structure, electronic properties, and interfacial reaction kinetics

Toru Akiyama, Hiroyuki Kageshima, Tetsuo Hatakeyama, Kenji Shiraishi, Takashi Nakayama

Applied Physics Express　2026/08/01

DOI： 10.35848/1882-0786/ae911a 　
Corrigendum: “First-principles study of excess Si transport in Si oxide on Si substrate using two-layer-oxide model for thermally oxidized interface” [Jpn. J. Appl. Phys. 65, 03SP18 (2026)]

Hiroyuki Kageshima, InSung Seo, Toru Akiyama, Kenji Shiraishi

Japanese Journal of Applied Physics　2026/03/31

DOI： 10.35848/1347-4065/ae51dc 　
Theoretical analysis of 4H-SiC/SiO2 interface structures and band alignments: effects of NO annealing

Naoto Ise, Toru Akiyama, Tetsuo Hatakeyama, Kenji Shiraishi, Takashi Nakayama

Japanese Journal of Applied Physics　2026/02/16

DOI： 10.35848/1347-4065/ae376d 　
Diffusion mechanisms via vacancies of a magnesium acceptor in gallium nitride

Kaori Seino, Kenji Shiraishi, Atsushi Oshiyama

Physical Review B　2026/01/07

DOI： 10.1103/ybl9-fqwz 　
Atomic and electronic structures of point defects related to vacancy-mediated mechanism of Mg diffusion in GaN

Kaori Seino, Kenji Shiraishi, Atsushi Oshiyama

Japanese Journal of Applied Physics　2025/12/01

DOI： 10.35848/1347-4065/ae2174 　
Space-induced floating electronic states in non-stoichiometric amorphous silicon nitride for memory devices applications

Mauro Boero, Kenji Shiraishi, Tomoya Nagahashi, Fugo Nanataki, Atsushi Oshiyama

Physical Review Materials　2025/08/01

DOI： 10.1103/mc16-76ck 　
Structure of the very first atomic layer of Ga oxide on GaN at GaN oxidation front

Emi Kano, Shuto Hattori, Kenji Shiraishi, Atsushi Oshiyama, Takahide Umeda, Tetsuo Narita, Tetsu Kachi, Nobuyuki Ikarashi

Applied Physics Letters　2025/07/21

DOI： 10.1063/5.0274521 　
First-principles Study of Interstitial-Related Defects in Quartz

Hiroyuki Kageshima, Toru Akiyama, Kenji Shiraishi

Journal of the Physical Society of Japan　2025/07/15

DOI： 10.7566/JPSJ.94.074707 　
Boron as a passivating dopant of oxygen-vacancy-induced hole traps at GaN/SiO2 interface

Yuansheng Zhao, Atsushi Oshiyama, Kenji Shiraishi

Applied Physics Express　2025/07/01

DOI： 10.35848/1882-0786/adece5 　
Misfit accommodation in a single interface atomic layer at a highly lattice-mismatched InN/GaN

Tomoki Nagase, Kenta Chokawa, Emi Kano, Keisuke Fukuta, Takuo Sasaki, Seiji Fujikawa, Masamitsu Takahashi, Kenji Shiraishi, Atsushi Oshiyama, Tsutomu Araki, Nobuyuki Ikarashi

Journal of Applied Physics　2025/02/07

DOI： 10.1063/5.0231584 　
First-principles investigation of phase transition from zincblende to L10 at high temperature in Si0.5Sn0.5 alloys

Yuki Nagae, Masashi Kurosawa, Kenji Shiraishi, Osamu Nakatsuka

Japanese Journal of Applied Physics　2025/02/01

DOI： 10.35848/1347-4065/ada7b2 　
Silicon-Richness Impact for Enhanced Charge-Trapping in 3D NAND Flash Memories

Tomoya Nagahashi, Atsushi Oshiyama, Mauro Boero, Hajime Karasawa, Ryota Horiike, Kenji Shiraishi

IEEE Journal of the Electron Devices Society　1-1　2025
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
DOI： 10.1109/jeds.2025.3638173 　

eISSN： 2168-6734
Impact of grain size on the performance of WSe2 FETs revealed by first-principles calculations

Junjie Chen, Kenji Shiraishi

Japanese Journal of Applied Physics　2024/11/01

DOI： 10.35848/1347-4065/ad88c2 　
Passivation mechanisms of oxygen-vacancy-induced hole traps by Mg acceptor atoms at GaN/SiO2 interface

Shuto Hattori, Atsushi Oshiyama, Kenji Shiraishi

Applied Physics Letters　2024/10/14

DOI： 10.1063/5.0223569 　
First-principles study of recombination-enhanced migration of an interstitial magnesium in gallium nitride

Yuansheng Zhao, Kenji Shiraishi, Tetsuo Narita, Atsushi Oshiyama

Physical Review B　2024/08/16

DOI： 10.1103/PhysRevB.110.L081201 　
Microscopic mechanisms of nitrogen doping in silicon carbide during epitaxial growth

Souichiro Yamauchi, Ichiro Mizushima, Takashi Yoda, Atsushi Oshiyama, Kenji Shiraishi

Applied Physics Express　2024/08/01

DOI： 10.35848/1882-0786/ad524c 　
Theoretical study of the influence of GaOx interfacial layer on the GaN/SiO2 interface property

Shuto Hattori, Atsushi Oshiyama, Kenji Shiraishi

Journal of Applied Physics　2024/05/07

DOI： 10.1063/5.0204285 　
First-principles study on barrier height of silicon emission from interface into oxide during silicon thermal oxidation

Hiroyuki Kageshima, Toru Akiyama, Kenji Shiraishi

Japanese Journal of Applied Physics　63　(4)　04SP08-04SP08　2024/03/19
Publisher: IOP Publishing
DOI： 10.35848/1347-4065/ad2bb9 　

ISSN： 0021-4922

eISSN： 1347-4065

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Abstract Employing first-principles calculation, the detailed energy landscape of the path for Si emission from the interface into the oxide is studied. It is found that the barrier height almost reproduces the experimental values, indicating that Si emission surely corresponds to the diffusion of SiO interstitials. It is also found that the barrier height is microscopically rate-limited by the oxygen-vacancy transfer process, which temporarily and inevitably proceeds under a large local tensile strain induced by the diffusion of SiO interstitials.
Reaction of NO molecule at 4H-SiC/SiO₂ interface and its orientation dependence: a first-principles study

Toru Akiyama, Hiroyuki Kageshima, Kenji Shiraishi

Japanese Journal of Applied Physics　63　(3)　03SP80-03SP80　2024/03/01
Publisher: IOP Publishing
DOI： 10.35848/1347-4065/ad29eb 　

ISSN： 0021-4922

eISSN： 1347-4065

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Abstract The reactions of NO molecules at the 4H-SiC/SiO₂ interface on various plane orientations are theoretically investigated using density functional calculations to clarify the microscopic mechanisms of the NO post-oxidation annealing (POA) process. We find that the energy barriers for nitrogen incorporation reaction are smaller than those for nitrogen desorption irrespective of the plane orientation, indicating that N atoms are preferentially incorporated. However, on the Si-face we a find possible NO reaction process without CO molecule formation and the reaction with NCO molecule formation when the interface includes pre-incorporated N atoms. Owing to the reaction resulting in the formation of an NCO molecule, the incorporation of N atoms can be suppressed, which could be one of the possible origins for the N density saturation in the NO-POA. The calculated results suggest that not only the structural stability of the interface but also reaction kinetics are crucial for the incorporation of N atoms during the NO-POA.
Theoretical study of the gas-phase reaction of hexachlorodisilane by thermodynamic analysis and kinetics calculation

Tomoya Nagahashi, Hajime Karasawa, Ryota Horiike, Kenji Shiraishi

Japanese Journal of Applied Physics　2024/02/29

DOI： 10.35848/1347-4065/ad0fa0 　
First-principles study for orientation dependence of band alignments at the 4H-SiC/SiO₂ interface

Shun Matsuda, Toru Akiyama, Tetsuo Hatakeyama, Kenji Shiraishi, Takashi Nakayama

Japanese Journal of Applied Physics　63　(2)　02SP69-02SP69　2024/01/25
Publisher: IOP Publishing
DOI： 10.35848/1347-4065/ad1897 　

ISSN： 0021-4922

eISSN： 1347-4065

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Abstract The orientation dependence of band alignments and the formation of dipoles at the 4H-SiC/SiO₂ interface are theoretically investigated on the basis of first-principles calculations. The calculations demonstrate that the offsets of valence and conduction bands depend on the surface orientation and chemical bonds at the 4H-SiC/SiO₂ interface. When we exclude the interfaces with C–O bonds which result in CO desorption, the calculated conduction band offset (CBO) on the Si-face with Si-O bonds is larger than those on the C-face with C–Si bonds and m-face with both Si-O and C–Si bonds. Furthermore, it is found the atomic configurations at the 4H-SiC/SiO₂ interface result in the formation of dipoles, whose magnitude is large for Si–O and C–O bonds. The formation of large dipoles significantly changes the band structure of 4H-SiC, resulting in large conduction bands offset. Therefore, the formation of a Si-O bond with large dipoles at the interface is of importance in order to obtain a large CBO. The calculated results give insights into improving the reliability of SiC MOSFETs.
First-principles study on silicon emission from interface into oxide during silicon thermal oxidation

Hiroyuki Kageshima, Toru Akiyama, Kenji Shiraishi

Materials Science in Semiconductor Processing　162　107527-107527　2023/08
Publisher: Elsevier BV
DOI： 10.1016/j.mssp.2023.107527 　

ISSN： 1369-8001
Elucidation of Spin-Correlations, Fermi Surface and Pseudogap in a Copper Oxide Superconductor

Hiroshi Kamimura, Masaaki Araidai, Kunio Ishida, Shunichi Matsuno, Hideaki Sakata, Kenji Sasaoka, Kenji Shiraishi, Osamu Sugino, Jaw-Shen Tsai, Kazuyoshi Yamada

Condensed Matter　8　(2)　33-33　2023/04/04
Publisher: MDPI AG
DOI： 10.3390/condmat8020033 　

eISSN： 2410-3896

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First-principles calculations for underdoped La2−xSrxCuO4 (LSCO) have revealed a Fermi surface consisting of spin-triplet (KS) particles at the antinodal Fermi-pockets and spin-singlet (SS) particles at the nodal Fermi-arcs in the presence of AF local order. By performing a unique method of calculating the electronic-spin state of overdoped LSCO and by measurement of the spin-correlation length by neutron inelastic scattering, the origin of the phase-diagram, including the pseudogap phase in the high temperature superconductor, Sr-doped copper-oxide LSCO, has been elucidated. We have theoretically solved the long-term problem as to why the angle-resolved photoemission spectroscopy (ARPES) has not been able to observe Fermi pockets in the Fermi surface of LSCO. As a result, we show that the pseudogap region is bounded below the characteristic temperature T*(x) and above the superconducting transition temperature Tc(x) in the T vs. x phase diagram, where both the AF order and the KS particles in the Fermi pockets vanish at T*(x), whilst KS particles contribute to d-wave superconductivity below Tc. We also show that the relationship T*(xc) = Tc(xc) holds at xc = 0.30, which is consistent with ARPES experiments. At T*(x), a phase transition occurs from the pseudogap phase to an unusual metallic phase in which only the SS particles exist.
Comparative study of the gas phase reaction of SiCl4, SiHCl3, SiH2Cl2, and SiH3Cl by thermodynamic analysis

Tomoya Nagahashi, Hajime Karasawa, Ryota Horiike, Tomoya Kimura, Kenji Shiraishi

Japanese Journal of Applied Physics　2023/04/01

DOI： 10.35848/1347-4065/acc3e8 　
Microscopic physical origin of charge traps in 3D NAND flash memories

Fugo Nanataki, Jun-Ichi Iwata, Kenta Chokawa, Masaaki Araidai, Atsushi Oshiyama, Kenji Shiraishi

Japanese Journal of Applied Physics　2023/04/01

DOI： 10.35848/1347-4065/acaeb3 　
Effect of hydrogen atoms on potassium-ion electrets used in vibration-powered generators

Yoshiki Ohata, Masaaki Araidai, Takuma Ishiguro, Hiroyuki Mitsuya, Hiroshi Toshiyoshi, Yasushi Shibata, Gen Hashiguchi, Kenji Shiraishi

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING　157　2023/04

DOI： 10.1016/j.mssp.2022.107306 　

ISSN： 1369-8001

eISSN： 1873-4081
Effect of MgO Grain Boundaries on the Interfacial Perpendicular Magnetic Anisotropy in Spin-Transfer Torque Magnetic Random Access Memory: A First-Principles Study

Keisuke Morishita, Yosuke Harashima, Masaaki Araidai, Tetsuo Endoh, Kenji Shiraishi

IEEE Transactions on Magnetics　59　(4)　1-6　2023/02/23
Publisher: Institute of Electrical and Electronics Engineers ({IEEE})
DOI： 10.1109/tmag.2023.3248488 　

ISSN： 0018-9464 1941-0069
Atomic and electronic structures of interfaces between amorphous (Al2O3)1−x(SiO2)x and GaN polar surfaces revealed by first-principles simulated annealing technique

Kenta Chokawa, Kenji Shiraishi, Atsushi Oshiyama

Journal of Applied Physics　2023/02/14

DOI： 10.1063/5.0132033 　
Effect of interfacial nitrogen defects on tunnel magnetoresistance in an Fe/MgO/Fe magnetic tunnel junction

Yutaro Ogawa, Masaaki Araidai, Tetsuo Endoh, Kenji Shiraishi

Journal of Applied Physics　132　(21)　213904-213904　2022/12/07
Publisher: AIP Publishing
DOI： 10.1063/5.0126570 　

ISSN： 0021-8979

eISSN： 1089-7550

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We investigated the effect of interfacial nitrogen (N) defects on tunnel magnetoresistance (TMR) in Fe/MgO/Fe magnetic tunnel junctions (MTJs) which are the basic building block of magnetoresistive random access memory. The N atoms are predicted to originate from the SiN covering for antioxidation. It was found from first-principles quantum-transport calculations that the N defects significantly worsen the TMR. This is particularly evident in the MTJ models with an additional N atom at the MgO/Fe interface, because a conduction channel appears in the antiparallel magnetization configuration due to the N defects. The TMR is directly related to the read error rate of data and the scaling of the memory cell. Therefore, the prevention of nitrogen contamination during the manufacturing processes is a prerequisite for maintaining high performance.
Improvement of the reliability of potassium-ion electrets thorough an additional oxidation process

Yoshiki Ohata, Toru Nakanishi, Kenta Chokawa, Masaaki Araidai, Takuma Ishiguro, Hiroyuki Mitsuya, Hiroshi Toshiyoshi, Yasushi Shibata, Gen Hashiguchi, Kenji Shiraishi

APPLIED PHYSICS LETTERS　121　(24)　2022/12

DOI： 10.1063/5.0129247 　

ISSN： 0003-6951

eISSN： 1077-3118
Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of floating gap states

Fugo Nanataki, Kenji Shiraishi, Jun-ichi Iwata, Yu-ichiro Matsushita, Atsushi Oshiyama

Physical Review B　2022/10/25

DOI： 10.1103/PhysRevB.106.155201 　
Beyond ab initio reaction simulator: An application to GaN metalorganic vapor phase epitaxy Peer-reviewed

A. Kusaba, S. Nitta, K. Shiraishi, T. Kuboyama, Y. Kangawa

Applied Physics Letters　121　(16)　2022/10/17

DOI： 10.1063/5.0119783 　

ISSN： 0003-6951
Effect of carbon atoms on the reliability of potassium-ion electrets used in vibration-powered generators

Yoshiki Ohata, Masaaki Araidai, Yasushi Shibata, Gen Hashiguchi, Kenji Shiraishi

Japanese Journal of Applied Physics　2022/07/01

DOI： 10.35848/1347-4065/ac6a3f 　
Ab initio study for orientation dependence of nitrogen incorporation at 4H-SiC/SiO₂ interfaces

Toru Akiyama, Tsunashi Shimizu, Tomonori Ito, Hiroyuki Kageshima, Kenta Chokawa, Kenji Shiraishi

Japanese Journal of Applied Physics　61　(SH)　SH1002-SH1002　2022/07/01
Publisher: IOP Publishing
DOI： 10.35848/1347-4065/ac5a96 　

ISSN： 0021-4922

eISSN： 1347-4065

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Abstract The incorporation behavior of N atoms at the 4H-SiC/SiO₂ interface is theoretically investigated on the basis of ab initio calculations. We find that the incorporation energy of N atoms at the Si-face interface is ranging from −1.87 to −1.12 eV, which is much higher than those at the C-face and m-face interfaces. Furthermore, the incorporation of O atoms of NO molecules at the Si-face interface leads to the desorption of N atoms as N₂ molecules when the areal density of N atoms is larger than 3 × 10¹⁴ cm⁻², while the incorporation of N atoms of NO molecules preferentially occurs on the C-face (m-face) interface until the areal density of N atoms is less than 2 × 10¹⁵ (1 × 10¹⁵) cm⁻². The calculated results suggest that the difference in the reaction energies depending on the plane orientation and the competition between N-incorporation and N₂ desorption are important for understandings of the atom-scale mechanism of N-incorporation behavior at 4H-SiC/SiO₂ interfaces.
Reaction of nitrous oxide and ammonia molecules at 4H-SiC/SiO2 interface: An ab initio study Peer-reviewed

T. Akiyama, T. Shimizu, T. Ito, H. Kageshima, K. Shiraishi

Surface Science　723　122102　2022/04

DOI： 10.1016/j.susc.2022.122102 　
To where do silicon atoms go? Still mysterious thermal oxidation

KAGESHIMA Hiroyuki, AKIYAMA Toru, SHIRAISHI Kenji, UEMATSU Masashi

Oyo Buturi　91　(3)　155-159　2022/03/01
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/oubutsu.91.3_155 　

ISSN： 0369-8009

eISSN： 2188-2290

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The thermal oxidation process of Si consists of four processes: (1) diffusion of oxidizing molecules in the oxide film, (2) reaction of oxidizing molecules and Si at the interface, (3) generation and transport of interstitial Si atoms at the interface associated with the reaction, and (4) volume expansion, viscous flow and deformation of the oxidized region. Such complexity is not noticeable in the thermal oxidation of flat Si, and at first glance it seems that it can be easily understood only by (1) and (2). But in the thermal oxidation of Si three-dimensional nanostructures, the complexity is immediately revealed. We introduce the overall microscopic picture of thermal oxidation process mainly based on our research.
Insight into the Step Flow Growth of Gallium Nitride Based on Density Functional Theory

Kieu My Bui, Atsushi Oshiyama, Kenji Shiraishi

Applied Surface Science　2022

DOI： 10.2139/ssrn.4232979 　
Ab initio-based approach for the oxidation mechanisms at SiO2/4H-SiC interface: Interplay of dry and wet oxidants during interfacial reaction

Tsunashi Shimizu, Toru Akiyama, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

PHYSICAL REVIEW MATERIALS　5　(11)　2021/11

DOI： 10.1103/PhysRevMaterials.5.114601 　

ISSN： 2475-9953
Investigation of negative charge storage mechanism in the potassium ion electret by first-principle calculations

Toru Nakanishi, Takeshi Miyajima, Kenta Chokawa, Masaaki Araidai, Tatsuhiko Sugiyama, Gen Hashiguchi, Kenji Shiraishi

IEEJ Transactions on Sensors and Micromachines　141　(8)　292-298　2021/08/01
Publisher: Institute of Electrical Engineers of Japan
DOI： 10.1541/ieejsmas.141.292 　

ISSN： 1347-5525 1341-8939
First-principles and thermodynamic analysis for gas phase reactions and structures of the SiC(0001) surface under conventional CVD and Halide CVD environments

Kenta Chokawa, Yoshiaki Daigo, Ichiro Mizushima, Takashi Yoda, Kenji Shiraishi

Japanese Journal of Applied Physics　60　(8)　2021/08
Publisher: {IOP} Publishing
DOI： 10.35848/1347-4065/ac1127 　

ISSN： 0021-4922

eISSN： 1347-4065
Gallium-gallium weak bond that incorporates nitrogen at atomic steps during GaN epitaxial growth Peer-reviewed

Kieu My Bui, Kenji Shiraishi, Atsushi Oshiyama

Applied Surface Science　557　149542-149542　2021/08
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2021.149542 　

ISSN： 0169-4332
Defect-free interface between amorphous (Al2O3)1−x(SiO2)x and GaN(0001) revealed by first-principles simulated annealing technique

Kenta Chokawa, Kenji Shiraishi, Atsushi Oshiyama

Applied Physics Letters　119　(1)　2021/07/05
Publisher: American Institute of Physics Inc.
DOI： 10.1063/5.0047088 　

ISSN： 0003-6951
Reaction of NO molecule at 4H-SiC/SiO2 interface: an ab initio study for the effect of NO annealing after dry oxidation Peer-reviewed

Tsunashi Shimizu, Toru Akiyama, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

Japanese Journal of Applied Physics　60　(SB)　SBBD10　2021/04
Theoretical study on the effect of H2 and NH3 on trimethylgallium decomposition process in GaN MOVPE Peer-reviewed

Soma Sakakibara, Kenta Chokawa, Masaaki Araidai, Akira Kusaba, Yoshihiro Kangawa, Kenji Shiraishi

Japanese Journal of Applied Physics　60　(4)　045507-045507　2021/04
Publisher: {IOP} Publishing
DOI： 10.35848/1347-4065/abf089 　
Effects of the Compressibility of Turbulence on the Dust Coagulation Process in Protoplanetary Disks Peer-reviewed

Y Sakurai, T Ishihara, H Furuya, M Umemura, K Shiraishi

The Astrophysical Journal　911 (2)　(2)　140-140　2021/04
Publisher: American Astronomical Society
DOI： 10.3847/1538-4357/abe9ba 　

ISSN： 0004-637X

eISSN： 1538-4357

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Abstract Planetesimals are believed to be formed by the coagulation of dust grains in the protoplanetary disk turbulence. However, the bouncing and fragmentation barriers have not been completely solved, particularly for silicate dust. To circumvent these barriers, the turbulent clustering of dust particles must be properly treated. According to the minimum-mass solar nebula (MMSN) model, the Mach number of the turbulence ranges from M_rms ≃ 0.01–0.32, and thus the turbulence is often regarded as essentially incompressible. However, it has not been quantitatively investigated whether the incompressible limit is adequate for protoplanetary disk simulations. We therefore compare in this study the motions of inertial particles in direct numerical simulations (DNSs) of the Navier–Stokes equation between weakly compressible turbulence and incompressible turbulence. In the DNSs of compressible turbulence, we use an external force to set the total dissipation and the dilatational-to-solenoidal dissipation ratio. The DNSs reveal that despite the small Mach number M_rms( ≲ 0.3), the compressible turbulence field notably differs from the incompressible field in terms of the density fluctuations, pressure fluctuations, and shocklet generation, depending on the ratio of the dilatational forcing. However, we quantitatively confirmed that these effects on the particle collision statistics are weak and that the motion of inertial particles in weakly compressible turbulence is dominated by the solenoidal velocity components. Therefore we can conclude that the incompressible assumption is appropriate for an investigation of the dust coagulation process in protoplanetary disk turbulence, as assumed in the MMSN model.
Progress in Modeling Compound Semiconductor Epitaxy: Unintentional Doping in GaN MOVPE Peer-reviewed

Yoshihiro Kangawa, Akira Kusaba, Paweł Kempisty, Kenji Shiraishi, Shugo Nitta, Hiroshi Amano

Crystal Growth & Design　21　(3)　1878-1890　2021/03/03
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.cgd.0c01564 　

ISSN： 1528-7483

eISSN： 1528-7505
Reaction mechanisms at 4H-SiC/SiO₂ interface by the coexistence of dry and wet oxidants

Shimizu Tsunashi, Akiyama Toru, Ito Tomonori, Kageshima Hiroyuki, Uematsu Masashi, Shiraishi Kenji

JSAP Annual Meetings Extended Abstracts　2021.1　2696-2696　2021/02/26
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2021.1.0_2696 　

eISSN： 2436-7613
Effects of Wet Ambient on Dry Oxidation Processes at 4H-SiC/SiO2 Interface: An Ab Initio Study

Tsunashi Shimizu, Toru Akiyama, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

ECS Meeting Abstracts　{MA}2020-02　(14)　1354-1354　2020/11/23
Publisher: The Electrochemical Society
DOI： 10.1149/MA2020-02141354mtgabs 　
Negative-charge-storing mechanism of potassium-ion SiO2-based electrets for vibration-powered generators Peer-reviewed

Toru Nakanishi, Takeshi Miyajima, Kenta Chokawa, Masaaki Araidai, Hiroshi Toshiyoshi, Tatsuhiko Sugiyama, Gen Hashiguchi, Kenji Shiraishi

Applied Physics Letters　117　(19)　193902-193902　2020/11/09
Publisher: AIP Publishing
DOI： 10.1063/5.0029012 　

ISSN： 0003-6951

eISSN： 1077-3118
First-Principles Calculation of Copper Oxide Superconductors That Supports the Kamimura-Suwa Model Peer-reviewed

Hiroshi Kamimura, Masaaki Araidai, Kunio Ishida, Shunichi Matsuno, Hideaki Sakata, Kenji Shiraishi, Osamu Sugino, Jaw-Shen Tsai

Condensed Matter　5　(4)　69-69　2020/11/02
Publisher: MDPI AG
DOI： 10.3390/condmat5040069 　

eISSN： 2410-3896

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In 1986 Bednorz and Műller discovered high temperature superconductivity in copper oxides by chemically doping holes into La2CuO4 (LCO), the antiferromagnetic insulator. Despite intense experimental and theoretical research during the past 34 years, no general consensus on the electronic-spin structures and the origin of pseudogap has been obtained. In this circumstance, we performed a first-principles calculation of underdoped cuprate superconductors La2-xSrxCuO4 (LSCO) within the meta-generalized gradient approximation of the density functional theory. Our calculations clarify first the important role of the anti Jahn-Teller (JT) effect, the backward deformation against the JT distortion in La2CuO4 by doping extra holes. The resulting electronic structure agrees with the two-component theory provided by the tight-binding model of Kamimura and Suwa (K-S), which has been also used to elucidate the d-wave superconductivity. Our first-principles calculation thus justifies the K-S model and demonstrates advanced understanding of cuprates. For example, the remarkable feature of our calculations is the appearance of the spin-polarized band with a nearly flat-band character, showing the peaky nature in the density of states at the Fermi level.
Hydrogen desorption from silicane and germanane crystals: Toward creation of free-standing monolayer silicene and germanene Invited Peer-reviewed

Masaaki Araidai, Mai Itoh, Masashi Kurosawa, Akio Ohta, Kenji Shiraishi

Journal of Applied Physics　128　(12)　125301-125301　2020/09/28
Publisher: AIP Publishing
DOI： 10.1063/5.0018855 　

ISSN： 0021-8979

eISSN： 1089-7550
Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN

Atsushi Oshiyama, Kieu My Bui, Mauro Boero, Yoshihiro Kangawa, Kenji Shiraishi

2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)　2020/09/23
Publisher: IEEE
DOI： 10.23919/sispad49475.2020.9241682 　
Effects of Wet Ambient on Dry Oxidation Processes at 4H-SiC/SiO2 Interface: An Ab Initio Study Peer-reviewed

Tsunashi Shimizu, Toru Akiyama, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

ECS Transactions　98　(3)　37-45　2020/09/08

DOI： 10.1149/09803.0037ecst 　

ISSN： 1938-6737

eISSN： 1938-5862
First-principles calculations for the reaction processes at 4H-SiC/SiO₂ interface: The effect of wet oxidations

Shimizu Tsunashi, Akiyama Toru, Nakamura Kohji, Ito Tomonori, Kageshima Hiroyuki, Uematsu Masashi, Shiraishi Kenji

JSAP Annual Meetings Extended Abstracts　2020.2　2141-2141　2020/08/26
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2020.2.0_2141 　

eISSN： 2436-7613
Thermodynamic analysis of the gas phase reaction of Mg-doped GaN growth by HVPE using MgO Peer-reviewed

Tomoya Kimura, Kazuki Ohnishi, Yuki Amano, Naoki Fujimoto, Masaaki Araidai, Shugo Nitta, Yoshio Honda, Hiroshi Amano, Yoshihiro Kangawa, Kenji Shiraishi

Japanese Journal of;Applied Physics　59　(8)　088001　2020/07/17
Absence of Oxygen-Vacancy-Related Deep Levels in the Amorphous Mixed Oxide : First-Principles Exploration of Gate Oxides in -Based Power … Peer-reviewed

Kenta Chokawa, Tetsuo Narita, Daigo Kikuta, Koji Shiozaki, Tetsu Kachi, Atsushi Oshiyama, Kenji Shiraishi

Physical Review Applied　14　(1)　041034　2020/07/13
Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensation and leakage current in p–n diodes Peer-reviewed

T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N. Mayama, K. Toda, A. Tanaka, Y. Honda, H. Amano

Applied Physics Letters　117　(1)　012105-012105　2020/07/06
Publisher: AIP Publishing
DOI： 10.1063/5.0010664 　

ISSN： 0003-6951

eISSN： 1077-3118
Oxygen Incorporation Kinetics in Vicinal m(10-10) Gallium Nitride Growth by Metal-Organic Vapor Phase Epitaxy Peer-reviewed

Daichi Yosho, Fumiya Shintaku, Yuya Inatomi, Yoshihiro Kangawa, Jun-Ichi Iwata, Atsushi Oshiyama, Kenji Shiraishi, Atsushi Tanaka, Hiroshi Amano

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS　14　(6)　2020/06

DOI： 10.1002/pssr.202000142 　

ISSN： 1862-6254

eISSN： 1862-6270
Ab initio calculations for the effect of wet oxidation condition on the reaction mechanism at 4H–SiC/SiO2 interface Peer-reviewed

Tsunashi Shimizu, Toru Akiyama, Abdul-Muizz Pradipto, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

Japanese Journal of Applied Physics　59　(SM)　SMMD01　2020/04/28
Computational study of oxygen stability in vicinal m (10− 10)-GaN growth by MOVPE Peer-reviewed

Fumiya Shintaku, Daichi Yosho, Yoshihiro Kangawa, Jun-Ichi Iwata, Atsushi Oshiyama, Kenji Shiraishi, Atsushi Tanaka, Hiroshi Amano

Applied Physics Express　13　(5)　055507　2020/04/23
A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular dynamics Peer-reviewed

Kieu My Bui, Mauro Boero, Kenji Shiraishi, Atsushi Oshiyama

JAPANESE JOURNAL OF APPLIED PHYSICS　59　2020/04

DOI： 10.7567/1347-4065/ab650b 　

ISSN： 0021-4922

eISSN： 1347-4065
Chemical vapor deposition condition dependence of reconstructed surfaces on 4H-SiC (0001), (000(1)over-bar), and (1(1)over-bar00) surfaces Peer-reviewed

Kenta Chokawa, Emi Makino, Norikazu Hosokawa, Shoichi Onda, Yoshihiro Kangawa, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　58　(11)　2019/11

DOI： 10.7567/1347-4065/ab4c21 　

ISSN： 0021-4922

eISSN： 1347-4065
First-principles study of pressure and SiO-incorporation effect on dynamical properties of silicon oxide Peer-reviewed

Hiroyuki Kageshima, Yuji Yajima, Kenji Shiraishi, Tetsuo Endoh

JAPANESE JOURNAL OF APPLIED PHYSICS　58　(11)　111004-111004　2019/11

DOI： 10.7567/1347-4065/ab4977 　

ISSN： 0021-4922

eISSN： 1347-4065
Effect of long-range Coulomb interactions on electron transport in a nanoscale one-dimensional ring Peer-reviewed

Taro Shiokawa, Masakazu Muraguchi, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　58　(11)　112002-112002　2019/11

DOI： 10.7567/1347-4065/ab49aa 　

ISSN： 0021-4922

eISSN： 1347-4065
Theoretical studies on the switching mechanism of VMCO memories Peer-reviewed

T. Nakanishi, K. Chokawa, M. Araidai, T. Nakayama, K. Shiraishi

Microelectronic Engineering　215　110997-110997　2019/07
Publisher: Elsevier BV
DOI： 10.1016/j.mee.2019.110997 　

ISSN： 0167-9317
Self-forming and self-decomposing gallium oxide layers at the GaN/Al2O3 interfaces Peer-reviewed

Kenta Chokawa, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　12　(6)　061008-061008　2019/06

DOI： 10.7567/1882-0786/ab21b4 　

ISSN： 1882-0778

eISSN： 1882-0786
Electronic structure analysis of core structures of threading dislocations in GaN

Takashi Nakano, Kenta Chokawa, Masaaki Araidai, Kenji Shiraishi, Atsushi Oshiyama, Akira Kusaba, Yoshihiro Kangawa, Atsushi Tanaka, Yoshio Honda, Hiroshi Amano

2019 Compound Semiconductor Week, CSW 2019 - Proceedings　2019/05

DOI： 10.1109/ICIPRM.2019.8819270 　
Influence of edge magnetization and electric fields on zigzag silicene, germanene and stanene nanoribbons Peer-reviewed

Ayami Hattori, Keiji Yada, Masaaki Araidai, Masatoshi Sato, Kenji Shiraishi, Yukio Tanaka

JOURNAL OF PHYSICS-CONDENSED MATTER　31　(10)　105302-105302　2019/03

DOI： 10.1088/1361-648X/aaf8ce 　

ISSN： 0953-8984

eISSN： 1361-648X
First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy Peer-reviewed

Kieu My Bui, Jun-Ichi Iwata, Yoshihiro Kangawa, Kenji Shiraishi, Yasuteru Shigeta, Atsushi Oshiyama

JOURNAL OF CRYSTAL GROWTH　507　421-424　2019/02

DOI： 10.1016/j.jcrysgro.2018.11.031 　

ISSN： 0022-0248

eISSN： 1873-5002
Physical Origin of Excellent Data Retention over 10years at sub-mu A Operation in AgW-Alloy Ionic Memory Peer-reviewed

Marina Yamaguchi, Shosuke Fujii, Yoko Yoshimura, Riki Nagasawa, Yoshihiro Asayama, Hiroki Shirakawa, Masaaki Araidai, Kenji Shiraishi, Takashi Nakayama, Masumi Saitoh

2019 IEEE 11TH INTERNATIONAL MEMORY WORKSHOP (IMW 2019)　1-3　2019

DOI： 10.1080/08820139.2019.1659811 　

ISSN： 2330-7978
Atomistic study of SiN based ReRAM with high program/erase cycle endurance Peer-reviewed

Keita Yamaguchi, Hiroki Shirakawa, Kenji Shiraishi

IEICE ELECTRONICS EXPRESS　15　(23)　2018/12

DOI： 10.1587/elex.15.20180868 　

ISSN： 1349-2543
Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride Peer-reviewed

Kieu My Bui, Jun-Ichi Iwata, Yoshihiro Kangawa, Kenji Shiraishi, Yasuteru Shigeta, Atsushi Oshiyama

JOURNAL OF PHYSICAL CHEMISTRY C　122　(43)　24665-24671　2018/11

DOI： 10.1021/acs.jpcc.8b05682 　

ISSN： 1932-7447

eISSN： 1932-7455
Effects of annealing with CO and CO2 molecules on oxygen vacancy defect density in amorphous SiO2 formed by thermal oxidation of SIC Peer-reviewed

Kenta Chokawa, Masaaki Araidai, Kenji Shiraishi

JOURNAL OF APPLIED PHYSICS　124　(13)　135701-135701　2018/10

DOI： 10.1063/1.5041794 　

ISSN： 0021-8979

eISSN： 1089-7550
Theoretical study of the atomistic behavior of O vacancy complexes with N and H atoms in the SiO2 layer of a metal-oxide-nitride-oxide-semiconductor memory: Physical origin of the irreversible threshold voltage shift observed in metal-oxide-nitride-oxide-semiconductor memories Peer-reviewed

Hiroki Shirakawa, Masaaki Araidai, Katsumasa Kamiya, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(8)　081101-081101　2018/08

DOI： 10.7567/JJAP.57.081101 　

ISSN： 0021-4922

eISSN： 1347-4065
Theoretical Study of the Electronic Structure of Threading Edge Dislocations in GaN Peer-reviewed

Takashi Nakano, Masaaki Araidai, Kenji Shiraishi, Atsushi Tanaka, Yoshio Honda, Hiroshi Amano

ECS Transactions　86　(12)　41-49　2018/07/23
Publisher: The Electrochemical Society
DOI： 10.1149/08612.0041ecst 　

ISSN： 1938-6737

eISSN： 1938-5862
Theoretical study of strain-induced modulation of the bandgap in SiC Peer-reviewed

Kenta Chokawa, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(7)　071301-071301　2018/07

DOI： 10.7567/JJAP.57.071301 　

ISSN： 0021-4922

eISSN： 1347-4065
Theoretical prediction of a self-forming gallium oxide layer at an n-type GaN/SiO2 interface (vol 11, 031002, 2018) Peer-reviewed

Kenta Chokawa, Tetsuo Narita, Daigo Kikuta, Tetsu Kachi, Koji Shiozaki, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　11　(6)　2018/06

DOI： 10.7567/APEX.11.069202 　

ISSN： 1882-0778

eISSN： 1882-0786
Reconsideration of Si pillar thermal oxidation mechanism Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi, Tetsuo Endoh

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(6)　2018/06

DOI： 10.7567/JJAP.57.06KD02 　

ISSN： 0021-4922

eISSN： 1347-4065
Effect of incorporation of nitrogen atoms in Al2O3 gate dielectric of wide-bandgap-semiconductor MOSFET on gate leakage current and negative fixed charge Peer-reviewed

Eiji Kojima, Kenta Chokawa, Hiroki Shirakawa, Masaaki Araidai, Takuji Hosoi, Heiji Watanabe, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　11　(6)　061501-061501　2018/06

DOI： 10.7567/APEX.11.061501 　

ISSN： 1882-0778

eISSN： 1882-0786
Oxygen concentration dependence of silicon oxide dynamical properties Peer-reviewed

Yuji Yajima, Kenji Shiraishi, Tetsuo Endoh, Hiroyuki Kageshima

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(6)　2018/06

DOI： 10.7567/JJAP.57.06KD01 　

ISSN： 0021-4922

eISSN： 1347-4065
Reaction mechanisms at 4H-SiC/SiO2 interface during wet SiC oxidation Peer-reviewed

Toru Akiyama, Shinsuke Hori, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(4)　04FR08-04FR08　2018/04

DOI： 10.7567/JJAP.57.04FR08 　

ISSN： 0021-4922

eISSN： 1347-4065
Investigation of the GaN/Al2O3 Interface by First Principles Calculations Peer-reviewed

Kenta Chokawa, Eiji Kojima, Masaaki Araidai, Kenji Shiraishi

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS　255　(4)　2018/04

DOI： 10.1002/pssb.201700323 　

ISSN： 0370-1972

eISSN： 1521-3951
First principles study of the effect of hydrogen annealing on SiC MOSFETs Peer-reviewed

Kenta Chokawa, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(4)　04FR05-04FR05　2018/04

DOI： 10.7567/JJAP.57.04FR05 　

ISSN： 0021-4922

eISSN： 1347-4065
First-principles calculations of orientation dependence of Si thermal oxidation based on Si emission model Peer-reviewed

Takuya Nagura, Shingo Kawachi, Kenta Chokawa, Hiroki Shirakawa, Masaaki Araidai, Hiroyuki Kageshima, Tetsuo Endoh, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(4)　04FB06-04FB06　2018/04

DOI： 10.7567/JJAP.57.04FB06 　

ISSN： 0021-4922

eISSN： 1347-4065
Investigation of the GaN/Al2O3 Interface by First Principles Calculations Peer-reviewed

Kenta Chokawa, Eiji Kojima, Masaaki Araidai, Kenji Shiraishi

physica status solidi (b)　255　(4)　1700323-1700323　2018/04

DOI： 10.1002/pssb.201700323 　

ISSN： 0370-1972

eISSN： 1882-0786
First principles investigation of the unipolar resistive switching mechanism in an interfacial phase change memory based on a GeTe/Sb2Te3 superlattice Peer-reviewed

Hiroki Shirakawa, Masaaki Araidai, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(4)　04FE08-04FE08　2018/04

DOI： 10.7567/JJAP.57.04FE08 　

ISSN： 0021-4922

eISSN： 1347-4065
Thermodynamic analysis of trimethylgallium decomposition during GaN metal organic vapor phase epitaxy Peer-reviewed

Kazuki Sekiguchi, Hiroki Shirakawa, Kenta Chokawa, Masaaki Araidai, Yoshihiro Kangawa, Koichi Kakimoto, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　57　(4)　04FJ03-04FJ03　2018/04

DOI： 10.7567/JJAP.57.04FJ03 　

ISSN： 0021-4922

eISSN： 1347-4065
Theoretical prediction of a self-forming gallium oxide layer at an n-type GaN/SiO2 interface Peer-reviewed

Kenta Chokawa, Tetsuo Narita, Daigo Kikuta, Tetsu Kachi, Koji Shiozaki, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　11　(3)　031002-031002　2018/03

DOI： 10.7567/APEX.11.031002 　

ISSN： 1882-0778

eISSN： 1882-0786
Dust Coagulation Regulated by Turbulent Clustering in Protoplanetary Disks Peer-reviewed

Takashi Ishihara, Naoki Kobayashi, Kei Enohata, Masayuki Umemura, Kenji Shiraishi

ASTROPHYSICAL JOURNAL　854　(2)　2018/02

DOI： 10.3847/1538-4357/aaa976 　

ISSN： 0004-637X

eISSN： 1538-4357
Defects in indium-related nitride compounds and structural design of AlN/GaN superlattices Peer-reviewed

Kenji Shiraishi

Springer Series in Materials Science　269　171-183　2018
Publisher: Springer Verlag
DOI： 10.1007/978-3-319-76641-6_9 　

ISSN： 0933-033X
DFT modeling of carbon incorporation in GaN(0001) and GaN(000 1¯) metalorganic vapor phase epitaxy Peer-reviewed

Pawel Kempisty, Yoshihiro Kangawa, Akira Kusaba, Kenji Shiraishi, Stanislaw Krukowski, Michal Bockowski, Koichi Kakimoto, Hiroshi Amano

Applied Physics Letters　111　(14)　141602-141602　2017/10/02
Publisher: AIP Publishing
DOI： 10.1063/1.4991608 　

ISSN： 0003-6951

eISSN： 1077-3118
Possibility of Metal-Oxide-Nitride-Oxide-Semiconductor Memories for Long Lifespan Archive Memories Peer-reviewed

Hiroki Shirakawa, Keita Yamaguchi, Masaaki Araidai, Katsumasa Kamiya, Kenji Shiraishi

IEICE TRANSACTIONS ON ELECTRONICS　E100C　(10)　928-933　2017/10

DOI： 10.1587/transele.E100.C.928 　

ISSN： 1745-1353
First-principles study on adsorption structure and electronic state of stanene on α-alumina surface Peer-reviewed

Masaaki Araidai, Masashi Kurosawa, Akio Ohta, Kenji Shiraishi

Japanese Journal of Applied Physics　56　(9)　095701-095701　2017/09/01
Publisher: IOP Publishing
DOI： 10.7567/jjap.56.095701 　

ISSN： 0021-4922

eISSN： 1347-4065
Thermodynamic analysis of (0001) and (000(1)over-bar) GaN metalorganic vapor phase epitaxy Peer-reviewed

Akira Kusaba, Yoshihiro Kangawa, Pawel Kempisty, Hubert Valencia, Kenji Shiraishi, Yoshinao Kumagai, Koichi Kakimoto, Akinori Koukitu

JAPANESE JOURNAL OF APPLIED PHYSICS　56　(7)　2017/07

DOI： 10.7567/JJAP.56.070304 　

ISSN： 0021-4922

eISSN： 1347-4065
First principles investigation of SiC/AlGaN(0001) band offset Peer-reviewed

E. Kojima, K. Endo, H. Shirakawa, K. Chokawa, M. Araidai, Y. Ebihara, T. Kanemura, S. Onda, K. Shiraishi

Journal of Crystal Growth　468　758-760　2017/06
Publisher: Elsevier BV
DOI： 10.1016/j.jcrysgro.2016.11.066 　

ISSN： 0022-0248
First-principles and thermodynamic analysis of trimethylgallium (TMG) decomposition during MOVPE growth of GaN Peer-reviewed

K. Sekiguchi, H. Shirakawa, Y. Yamamoto, M. Araidai, Y. Kangawa, K. Kakimoto, K. Shiraishi

Journal of Crystal Growth　468　950-953　2017/06
Publisher: Elsevier BV
DOI： 10.1016/j.jcrysgro.2016.12.044 　

ISSN： 0022-0248
Evaluation of energy band offset of Si1-xSnx semiconductors by numerical calculation using density functional theory Peer-reviewed

Yuki Nagae, Masashi Kurosawa, Masaaki Araidai, Osamu Nakatsuka, Kenji Shiraishi, Shigeaki Zaima

JAPANESE JOURNAL OF APPLIED PHYSICS　56　(4)　04CR10-04CR10　2017/04

DOI： 10.7567/JJAP.56.04CR10 　

ISSN： 0021-4922

eISSN： 1347-4065
Thermodynamic considerations of the vapor phase reactions in III-nitride metal organic vapor phase epitaxy Peer-reviewed

Kazuki Sekiguchi, Hiroki Shirakawa, Kenta Chokawa, Masaaki Araidai, Yoshihiro Kangawa, Koichi Kakimoto, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　56　(4)　04CJ04-1-4　2017/04

DOI： 10.7567/JJAP.56.04CJ04 　

ISSN： 0021-4922

eISSN： 1347-4065
Evaluation of energy band offset of Si

Nagae Yuki, Kurosawa Masashi, Araidai Masaaki, Nakatsuka Osamu, Shiraishi Kenji, Zaima Shigeaki

Jpn. J. Appl. Phys.　56　(4)　04CR10　2017/03/14
Publisher: Institute of Physics
DOI： 10.7567/JJAP.56.04CR10 　

ISSN： 0021-4922

More details Close

We examined the numerical calculation for evaluating the energy band offset of Si<inf>1−</inf><inf>x</inf>Sn<inf>x</inf>semiconductors and compared our calculation results with the results of previous theoretical calculation and experimental estimation. By estimating the charge neutrality level of Si<inf>1−</inf><inf>x</inf>Sn<inf>x</inf>as a mutual basis level for comparison of the first-principles calculations for different Si<inf>1−</inf><inf>x</inf>Sn<inf>x</inf>contents, the calculated valence band offset of Si<inf>1−</inf><inf>x</inf>Sn<inf>x</inf>to Si was found to sensitively shift with upward bowing with increasing Sn content compared with that obtained using a conventional linear interpolation model. This is in good agreements with the experimental result.
Edge states of hydrogen terminated monolayer materials: silicene, germanene and stanene ribbons Peer-reviewed

Ayami Hattori, Sho Tanaya, Keiji Yada, Masaaki Araidai, Masatoshi Sato, Yasuhiro Hatsugai, Kenji Shiraishi, Yukio Tanaka

JOURNAL OF PHYSICS-CONDENSED MATTER　29　(11)　2017/03

DOI： 10.1088/1361-648X/aa57e0 　

ISSN： 0953-8984

eISSN： 1361-648X
Oxidation effect for the carbon related defect formation in SiC/SiO2 interface by first principles calculation Peer-reviewed

Kenta Chokawa, Kenji Shiraishi

Materials Science Forum　897　131-134　2017
Publisher: Trans Tech Publications Ltd
DOI： 10.4028/www.scientific.net/MSF.897.131 　

ISSN： 0255-5476
Possibility of Metal-Oxide-Nitride-Oxide-Semiconductor Memories for Long Lifespan Archive Memories Peer-reviewed

Hiroki SHIRAKAWA, Keita YAMAGUCHI, Masaaki ARAIDAI, Katsumasa KAMIYA, Kenji SHIRAISHI

IEICE Transactions on Electronics　E100.C　(10)　928-933　2017
Publisher: Institute of Electronics, Information and Communications Engineers (IEICE)
DOI： 10.1587/transele.e100.c.928 　

ISSN： 0916-8524

eISSN： 1745-1353
Defect Formation in SiO2 Formed by Thermal Oxidation of SiC Peer-reviewed

Kenta Chokawa, Masaaki Araidai, Kenji Shiraishi

2017 IEEE ELECTRON DEVICES TECHNOLOGY AND MANUFACTURING CONFERENCE (EDTM)　242-243　2017
First Principles and Themodynamical Studies on Matel Organic Vaper Phase Epitaxy of GaN Peer-reviewed

Kenji Shiraishi, Kazuki Sekiguchi, Hiroki Shirakawa, Kenta Chokawa, Masaaki Araidai, Yoshihiro Kangawa, Koichi Kakimoto

SEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 15: IN MEMORY OF SAMARES KAR　80　(1)　295-301　2017

DOI： 10.1149/08001.0295ecst 　

ISSN： 1938-5862
First principles and themodynamical studies on matel organic vaper phase epitaxy of GaN

Kenji Shiraishi, Kazuki Sekiguchi, Hiroki Shirakawa, Kenta Chokawa, Masaaki Araidai, Yoshihiro Kangawa, Koichi Kakimoto

ECS Transactions　80　(1)　295-301　2017

DOI： 10.1149/08001.0295ecst 　

ISSN： 1938-6737

eISSN： 1938-5862
Advances in modeling semiconductor epitaxy: Contributions of growth orientation and surface reconstruction to InN metalorganic vapor phase epitaxy International-journal International-coauthorship Peer-reviewed

Akira Kusaba, Yoshihiro Kangawa, Pawel Kempisty, Kenji Shiraishi, Koichi Kakimoto, Akinori Koukitu

APPLIED PHYSICS EXPRESS　9　(12)　125601:1-125601:4　2016/12

DOI： 10.7567/APEX.9.125601 　

ISSN： 1882-0778

eISSN： 1882-0786
First Principles Study on the Strain Dependence of Thermal Oxidation and Hydrogen Annealing Effect at Si/SiO2 Interface in V-MOSFET Peer-reviewed

K. Shingo, H. Shirakawa, M. Araidai, H. Kageshima, T. Endoh, K. Shiraishi

ECS Transactions　75　(5)　293-299　2016/09/23
Publisher: The Electrochemical Society
DOI： 10.1149/07505.0293ecst 　

ISSN： 1938-6737

eISSN： 1938-5862
Extension of silicon emission model to silicon pillar oxidation Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi, Tetsuo Endoh

JAPANESE JOURNAL OF APPLIED PHYSICS　55　(8)　08PE02-08PE02　2016/08

DOI： 10.7567/JJAP.55.08PE02 　

ISSN： 0021-4922

eISSN： 1347-4065
Density functional study for crystalline structures and electronic properties of Si1-xSnx binary alloys Peer-reviewed

Yuki Nagae, Masashi Kurosawa, Shigehisa Shibayama, Masaaki Araidai, Mitsuo Sakashita, Osamu Nakatsuka, Kenji Shiraishi, Shigeaki Zaima

JAPANESE JOURNAL OF APPLIED PHYSICS　55　(8)　08PE04-08PE04　2016/08

DOI： 10.7567/JJAP.55.08PE04 　

ISSN： 0021-4922

eISSN： 1347-4065
Origin of the unidentified positive mobile ions causing the bias temperature instability in SiC MOSFETs and their diffusion process Peer-reviewed

Hiroki Shirakawa, Katsumasa Kamiya, Masaaki Araidai, Heiji Watanabe, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　9　(6)　2016/06

DOI： 10.7567/APEX.9.064301 　

ISSN： 1882-0778

eISSN： 1882-0786
Bonding and Electron Energy-Level Alignment at Metal/TiO2 Interfaces: A Density Functional Theory Study Peer-reviewed

Hungru Chen, Peng Li, Naoto Umezawa, Hideki Abe, Jinhua Ye, Kenji Shiraishi, Akio Ohta, Seiichi Miyazaki

JOURNAL OF PHYSICAL CHEMISTRY C　120　(10)　5549-5556　2016/03

DOI： 10.1021/acs.jpcc.5b12681 　

ISSN： 1932-7447

eISSN： 1932-7455
19pPSA-38 First-principles study on two-dimensional crystals of group IV material on insulating film

Araidai M., Kurosawa M., Ohta A., Shiraishi K.

Meeting Abstracts of the Physical Society of Japan　71　2541-2541　2016
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.71.1.0_2541 　

ISSN： 2189-079X
21pAG-14 Edge states in hydrogenated silicene, germanene, stanene ribbons

Hattori A., Araidai M., Hatsugai Y., Yada K., Shiraishi K., Sato M., Tanaka Y.

Meeting Abstracts of the Physical Society of Japan　71　1372-1372　2016
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.71.1.0_1372 　

ISSN： 2189-079X
First-principles study on two-dimensional crystals of group IV material on amorphous insulating film

Araidai Masaaki, Kurosawa Masashi, Ohta Akio, Shiraishi Kenji

Abstract of annual meeting of the Surface Science of Japan　36　187-187　2016
Publisher: The Surface Science Society of Japan
DOI： 10.14886/sssj2008.36.0_187 　
Thermodynamic analysis of III-nitride MOVPE:

Kangawa Yoshihiro, Kusaba Akira, Shiraishi Kenji, Kakimoto Koichi, Koukitu Akinori

Journal of the Japanese Association for Crystal Growth　43　(4)　233-238　2016
Publisher: The Japanese Association for Crystal Growth
DOI： 10.19009/jjacg.43.4_233 　

ISSN： 2188-7268

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<p> It is known that the growth process of semiconductors depends on the growth conditions such as temperature, partial pressures of gaseous sources, and growth orientation. However, there has been little study of the relation between the growth process and the growth conditions. In 2001, we developed an ab initio based-approach that incorporates gas-phase free energy. Using the theoretical approach, we can discuss the influence of the growth conditions on the stability of surface reconstruction. In this research, we propose a newly improved thermodynamic analysis that incorporates surface energies obtained by ab initio calculations. The theoretical approach was applied to study the growth processes of InN(0001), (000-1), (10-10) and (11-20) by MOVPE. Calculation results reproduced the difference in optimum growth temperature.</p>
Electronic states of germanene and stanene on Al₂O₃ surfaces

Araidai Masaaki, Kurosawa Masashi, Ohta Akio, Shiraishi Kenji

Meeting Abstracts of the Physical Society of Japan　71　2413-2413　2016
Publisher: The Physical Society of Japan
DOI： 10.11316/jpsgaiyo.71.2.0_2413 　
Silicon emission mechanism for oxidation process of non-planar silicon Peer-reviewed

H. Kageshima, K. Shiraishi, T. Endoh

ECS Transactions　75　(5)　215-226　2016
Publisher: Electrochemical Society Inc.
DOI： 10.1149/07505.0215ecst 　

ISSN： 1938-6737 1938-5862

eISSN： 1938-5862
Theoretical Investigation on Electronic and Magnetic Structures of FeRh Peer-reviewed

Hidekazu Takahashi, Masaaki Araidai, Susumu Okada, Kenji Shiraishi

Journal of the Magnetics Society of Japan　40　(4)　77-80　2016
Publisher: The Magnetics Society of Japan
DOI： 10.3379/msjmag.1605l011 　

ISSN： 1882-2924

eISSN： 1882-2932

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In order to clarify the mechanism behind antiferromagnetic (AFM)-ferromagnetic (FM) phase transition, we investigate the electronic and magnetic structures of FeRh by using first principles calculations with the GGA + U method. By choosing the appropriate values of the on-site Coulomb interaction (U) of Fe3d and Rh4d electrons, we succeed in explaining the reported AFM-FM phase transition experiments for the first time by obtaining the total energy difference between the AFM and FM states (ΔE). Other physical quantities such as the density of states (DOS) are also consistent with experimental reports.
First principles study on the strain dependence of thermal oxidation and hydrogen annealing effect at Si/SiO2 interface in V-MOSFET Peer-reviewed

Shingo Kawachi, Hiroki Shirakawa, Masaaki Araidai, Hiroyuki Kageshima, Tetsuo Endoh, Kenji Shiraishi

SEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 14　75　(5)　293-299　2016

DOI： 10.1149/07505.0293ecst 　

ISSN： 1938-5862
First-principles calculations for initial oxidation processes of SiC surfaces: Effect of crystalline surface orientations Peer-reviewed

Ayako Ito, Toru Akiyama, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

Japanese Journal of Applied Physics　54　(10)　101301-101301　2015/10/01
Publisher: Japan Society of Applied Physics
DOI： 10.7567/JJAP.54.101301 　

ISSN： 1347-4065 0021-4922

eISSN： 1347-4065
A 50-nm 1.2-V Ge<inf>x</inf>Te<inf>1-x</inf>/Sb<inf>2</inf>Te<inf>3</inf> superlattice topological-switching random-access memory (TRAM) Peer-reviewed

M. Tai, T. Ohyanagi, M. Kinoshita, T. Morikawa, K. Akita, M. Takato, H. Shirakawa, M. Araidai, K. Shiraishi, N. Takaura

Digest of Technical Papers - Symposium on VLSI Technology　2015-August　T96-T97　2015/08/25

DOI： 10.1109/VLSIT.2015.7223707 　

ISSN： 0743-1562
First-principles investigations for oxidation reaction processes at 4H-SiC/SiO<inf>2</inf> interface and its orientation dependence Peer-reviewed

Toru Akiyama, Ayako Ito, Kohji Nakamura, Tomonori Ito, Hiroyuki Kageshima, Masashi Uematsu, Kenji Shiraishi

Surface Science　641　174-179　2015/07/18
Publisher: Elsevier
DOI： 10.1016/j.susc.2015.06.028 　

ISSN： 0039-6028
Light absorption efficiencies of photosynthetic pigments: the dependence on spectral types of central stars Peer-reviewed

Yu Komatsu, Masayuki Umemura, Mitsuo Shoji, Megumi Kayanuma, Kazuhiro Yabana, Kenji Shiraishi

INTERNATIONAL JOURNAL OF ASTROBIOLOGY　14　(3)　505-510　2015/07

DOI： 10.1017/S147355041400072X 　

ISSN： 1473-5504

eISSN： 1475-3006
Light absorption and excitation energy transfer calculations in primitive photosynthetic bacteria Peer-reviewed

Yu Komatsu, Megumi Kayanuma, Mitsuo Shoji, Kazuhiro Yabana, Kenji Shiraishi, Masayuki Umemura

MOLECULAR PHYSICS　113　(12)　1413-1421　2015/06

DOI： 10.1080/00268976.2014.998305 　

ISSN： 0026-8976

eISSN： 1362-3028
Shape effects of GeSbTe nanodots on the near-field interaction with a silver triangle antenna Peer-reviewed

Naoto Kojima, Norio Ota, Kiyoshi Asakawa, Kenji Shiraishi, Keisaku Yamada

Japanese Journal of Applied Physics　54　(4)　2015/04/01
Publisher: Japan Society of Applied Physics
DOI： 10.7567/JJAP.54.042002 　

ISSN： 1347-4065 0021-4922
Theoretical Investigation for Reaction Processes of Initial Oxidation on SiC Surfaces

Ito Ayako, Akiyama Toru, Nakamura Kohji, Ito Tomonori, Kageshima Hiroyuki, Uematsu Masashi, Shiraishi Kenji

JSAP Annual Meetings Extended Abstracts　2015.1　3464-3464　2015/02/26
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2015.1.0_3464 　

eISSN： 2436-7613
Flat bands in the Weaire-Thorpe model and silicene Peer-reviewed

Y. Hatsugai, K. Shiraishi, H. Aoki

New Journal of Physics　17　(2)　025009-025009　2015/02/24
Publisher: Institute of Physics Publishing
DOI： 10.1088/1367-2630/17/2/025009 　

ISSN： 1367-2630

eISSN： 1367-2630
First principles study of SiC/SiO<inf>2</inf> interfaces towards future power devices Peer-reviewed

K. Shiraishi, K. Chokawa, H. Shirakawa, K. Endo, M. Araidai, K. Kamiya, H. Watanabe

Technical Digest - International Electron Devices Meeting, IEDM　2015-February　(February)　21.3.1-21.3.4　2015/02/20

DOI： 10.1109/IEDM.2014.7047095 　

ISSN： 0163-1918
XRD analysis of TRAM composed from [Sb<inf>2</inf>Te3/GeTe] superlattice film and its switching characteristics Peer-reviewed

T. Ohyanagi, M. Kitamura, S. Kato, M. Araidai, N. Takaura, K. Shiraishi

Materials Research Society Symposium Proceedings　1729　41-45　2015

DOI： 10.1557/opl.2015.170 　

ISSN： 0272-9172
First-principles study on two-dimensional crystals of group IV material on insulating film

Araidai Masaaki, Kurosawa Masashi, Ohta Akio, Shiraishi Kenji

Abstract of annual meeting of the Surface Science of Japan　35　277-277　2015
Publisher: The Surface Science Society of Japan
DOI： 10.14886/sssj2008.35.0_277 　
23pAB-11 Electronic structure of silicene in the extended Weaire-Thorpe model : Flat bands and Dirac cones

Hatsugai Y., Shiraishi K., Aoki H.

Meeting Abstracts of the Physical Society of Japan　70　1354-1354　2015
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.70.1.0_1354 　

ISSN： 2189-079X
21pPSB-30 First-principles calculation on switching mechanisms of GeTe/Sb_2Te_3 phas e-change memory

Takato M., Shirakawa H., Araidai M., Shiraishi K.

Meeting Abstracts of the Physical Society of Japan　70　2556-2556　2015
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.70.1.0_2556 　

ISSN： 2189-079X
Theoretical and experimental approaches to select resistive switching material Peer-reviewed

Takeki Ninomiya, Zhiqiang Wei, Shinichi Yoneda, Kenji Shiraishi

IEICE Transactions on Electronics　E98C　(1)　62-64　2015/01/01
Publisher: Maruzen Co., Ltd.
DOI： 10.1587/transele.E98.C.62 　

ISSN： 1745-1353 0916-8524

eISSN： 1745-1353
Theoretical and Experimental Approaches to Select Resistive Switching Material Peer-reviewed

Takeki Ninomiya, Zhiqiang Wei, Shinichi Yoneda, Kenji Shiraishi

IEICE TRANSACTIONS ON ELECTRONICS　E98C　(1)　62-64　2015/01

DOI： 10.1587/transele.E98.C.62 　

ISSN： 1745-1353
Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II International-journal Peer-reviewed

Kyohei Hanaoka, Mitsuo Shoji, Daiki Kondo, Akimasa Sato, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi

Journal of Biomolecular Structure and Dynamics　32　(11)　1759-1765　2014/11/02
Publisher: Informa UK Limited
DOI： 10.1080/07391102.2013.834848 　

ISSN： 0739-1102

eISSN： 1538-0254

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The DNA religation reaction of yeast type II topoisomerase (topo II) was investigated to elucidate its metal-dependent general acid/base catalysis. Quantum mechanical/molecular mechanical calculations were performed for the topo II religation reaction, and the proton transfer pathway was examined. We found a substrate-mediated proton transfer of the topo II religation reaction, which involves the 3' OH nucleophile, the reactive phosphate, water, Arg781, and Tyr782. Metal A stabilizes the transition states, which is consistent with a two-metal mechanism in topo II. This pathway may be required for the cleavage/religation reaction of topo IA and II and will provide a general explanation for the catalytic mechanism in the topo IA and II.
1T-1R pillar-type topological-switching random access memory (TRAM) and data retention of GeTe/Sb<inf>2</inf>Te<inf>3</inf> super-lattice films Peer-reviewed

M. Tai, T. Ohyanagi, M. Kinoshita, T. Morikawa, K. Akita, S. Kato, H. Shirakawa, M. Araidai, K. Shiraishi, N. Takaura

Digest of Technical Papers - Symposium on VLSI Technology　2014/09/08

DOI： 10.1109/VLSIT.2014.6894436 　

ISSN： 0743-1562
Theoretical Investigation for Initial Oxidation Processes on SiC Surfaces

Ito Ayako, Akiyama Toru, Nakamura Kohji, Ito Tomonori, Shiraishi Kenji, Kageshima Hiroyuki, Uematsu Masashi

JSAP Annual Meetings Extended Abstracts　2014.2　3357-3357　2014/09/01
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2014.2.0_3357 　

eISSN： 2436-7613
Mechanism of state transition of a defect causing random-telegraph-noise-induced fluctuation in stress-induced leakage current of SiO2 films Peer-reviewed

Takeshi Ishida, Naoki Tega, Yuki Mori, Hiroshi Miki, Toshiyuki Mine, Hitoshi Kume, Kazuyoshi Torii, Ren-Ichi Yannada, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　53　(8)　18-23　2014/08

DOI： 10.7567/JJAP.53.08LB01 　

ISSN： 0021-4922

eISSN： 1347-4065
Role of nitrogen incorporation into Al2O3-based resistive random-access memory Peer-reviewed

Moon Young Yang, Katsunnasa Kamiya, Hiroki Shirakawa, Blanka Magyari-Koepe, Yoshio Nishi, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　7　(7)　074202-074202　2014/07

DOI： 10.7567/APEX.7.074202 　

ISSN： 1882-0778

eISSN： 1882-0786
GeTe sequences in superlattice phase change memories and their electrical characteristics Peer-reviewed

T. Ohyanagi, M. Kitamura, M. Araidai, S. Kato, N. Takaura, K. Shiraishi

Applied Physics Letters　104　(25)　252106-252106　2014/06/23
Publisher: AIP Publishing
DOI： 10.1063/1.4886119 　

ISSN： 0003-6951

eISSN： 1077-3118
First-principles evaluation of penetration energy of metal atom into Si substrate Peer-reviewed

Tomoki Hiramatsu, Takashi Yamauchi, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi, Takashi Nakayama

JAPANESE JOURNAL OF APPLIED PHYSICS　53　(5)　058006-058006　2014/05

DOI： 10.7567/JJAP.53.058006 　

ISSN： 0021-4922

eISSN： 1347-4065
Asymmetric behavior of current-induced magnetization switching in a magnetic tunnel junction: Non-equilibrium first-principles calculations

Araidai Masaaki, Yamamoto Takahiro, Shiraishi Kenji

Appl. Phys. Express　7　(4)　45202-45202　2014/03/10
Publisher: Institute of Physics
DOI： 10.7567/APEX.7.045202 　

ISSN： 1882-0778
A QM/MM Study of the L-Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity Peer-reviewed

Mitsuo Shoji, Kyohei Hanaoka, Yuzuru Ujiie, Wataru Tanaka, Daiki Kondo, Hiroaki Umeda, Yoshikazu Kamoshida, Megumi Kayanuma, Katsumasa Kamiya, Kenji Shiraishi, Yasuhiro Machida, Takeshi Murakawa, Hideyuki Hayashi

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　136　(12)　4525-4533　2014/03

DOI： 10.1021/ja408780c 　

ISSN： 0002-7863

eISSN： 1520-5126
A QM/MM study of nitric oxide reductase-catalysed N2O formation Peer-reviewed

Mitsuo Shoji, Kyohei Hanaoka, Daiki Kondo, Akimasa Sato, Hiroaki Umeda, Katsumasa Kamiya, Kenji Shiraishi

Molecular Physics　112　(3-4)　393-397　2014/02/16
Publisher: Informa UK Limited
DOI： 10.1080/00268976.2013.830200 　

ISSN： 0026-8976 1362-3028

eISSN： 1362-3028
Photoluminescence characterization in silicon nanowire fabricated by thermal oxidation of nano-scale Si fin structure Peer-reviewed

Yoko Sakurai, Kuniyuki Kakushima, Kenji Ohmori, Keisaku Yamada, Hiroshi Iwai, Kenji Shiraishi, Shintaro Nomura

Optics Express　22　(2)　1997-1997　2014/01/27
Publisher: The Optical Society
DOI： 10.1364/oe.22.001997 　

eISSN： 1094-4087
Understanding the switching mechanism of charge-injection GeTe/Sb <inf>2</inf>Te<inf>3</inf> phase change memory through electrical measurement and analysis of 1R test structure Peer-reviewed

N. Takaura, T. Ohyanagi, M. Tai, M. Kitamura, M. Kinoshita, K. Akita, T. Morikawa, S. Kato, M. Araidai, K. Kamiya, T. Yamamoto, K. Shiraishi

IEEE International Conference on Microelectronic Test Structures　32-37　2014

DOI： 10.1109/ICMTS.2014.6841464 　
First Principles Studies on the Interfaces of Wide Gap Semiconductors

SHIRAISHI Kenji

J. Surf. Sci. Soc. Jpn.　35　(2)　108-113　2014
Publisher: The Surface Science Society of Japan
DOI： 10.1380/jsssj.35.108 　

ISSN： 0388-5321

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We have investigated the interfaces of wide gap semiconductors by using first principles calculations. We show that oxidation of SiC induces the formation of C-C bond defects at SiC/SiO₂ interfaces which corresponds to the oxidation front of SiC. We also find that this C-C bond formation leads to the formation of shallow interface states near the SiC conduction band bottoms. Moreover, we clarify the mechanism of hole generation on H-terminated diamond surfaces by the adsorption of molecules whose lowest unoccupied molecular orbital (LUMO) levels or single occupied molecular orbitals (SOMO) levels are located lower than the valence band top of H-terminated diamonds.
Electronic structure of silicene with dirac fermion and recipe for its synthesis Peer-reviewed

Kenji Shiraishi, Yasuhiro Hatsugai

Journal of the Vacuum Society of Japan　57　(11)　423-427　2014
Publisher: Vacuum Society of Japan
DOI： 10.3131/jvsj2.57.423 　

ISSN： 1882-2398
Ab initio modeling of resistive switching mechanism in binary metal oxides Peer-reviewed

Blanka Magyari-Kope, Liang Zhao, Yoshio Nishi, Katsumasa Kamiya, Moon Young Yang, Kenji Shiraishi

Proceedings - IEEE International Symposium on Circuits and Systems　2021-2024　2014
Publisher: Institute of Electrical and Electronics Engineers Inc.
DOI： 10.1109/ISCAS.2014.6865561 　

ISSN： 0271-4310
The interplay between electronic and ionic transport in the resistive switching process of random access memory devices Peer-reviewed

B. Magyari-Köpe, L. Zhao, K. Kamiya, M. Y. Yang, M. Niwad, K. Shiraishi, Y. Nishi

ECS Transactions　64　(8)　153-158　2014
Publisher: Electrochemical Society Inc.
DOI： 10.1149/06408.0153ecst 　

ISSN： 1938-6737 1938-5862

eISSN： 1938-5862
The Interplay Between Electronic and Ionic Transport in the Resistive Switching Process of Random Access Memory Devices Peer-reviewed

B. Magyari-Koepe, L. Zhao, K. Kamiya, M. Y. Yang, M. Niwa, K. Shiraishi, Y. Nishi

SEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 12　64　(8)　153-158　2014

DOI： 10.1149/06408.0153ecst 　

ISSN： 1938-5862
Review on Simulation of Filamentary Switching in Binary Metal Oxide Based RRAM Devices Peer-reviewed

Blanka Magyari-Kope, Liang Zhao, Katsumasa Kamiya, Moon Young Yang, Kenji Shiraishi, Yoshio Nishi

2014 IEEE INTERNATIONAL NANOELECTRONICS CONFERENCE (INEC)　2014

ISSN： 2159-3523
Ab initio modeling of resistive switching mechanism in binary metal oxides Peer-reviewed

Blanka Magyari-Koepe, Liang Zhao, Yoshio Nishi, Katsumasa Kamiya, Moon Young Yang, Kenji Shiraishi

2014 IEEE INTERNATIONAL SYMPOSIUM ON CIRCUITS AND SYSTEMS (ISCAS)　2021-2024　2014

DOI： 10.1109/ISCAS.2014.6865561 　

ISSN： 0271-4302
55-mu A GexTe1-x/Sb2Te3 superlattice topological-switching random access memory ( TRAM) and study of atomic arrangement in Ge-Te and Sb-Te structures Peer-reviewed

N. Takaura, T. Ohyanagi, M. Tai, M. Kinoshita, K. Akita, T. Morikawa, H. Shirakawa, M. Araidai, K. Shiraishi, Y. Saito, J. Tominaga

2014 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM)　2014
State Transition of a Defect Causing Random-Telegraph-Noise Fluctuation in Stress-Induced Leakage Current of Thin SiO2 Films in a Metal-Oxide-Silicon Structure Peer-reviewed

Takeshi Ishida, Naoki Tega, Yuki Mori, Hiroshi Miki, Toshiyuki Mine, Hitoshi Kume, Kazuyoshi Torii, Ren-ichi Yamada, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　52　(11)　110203-110203　2013/11

DOI： 10.7567/JJAP.52.110203 　

ISSN： 0021-4922

eISSN： 1347-4065
Interstitial oxygen induced Fermi level pinning in the Al2O3-based high-k MISFET with heavy-doped n-type poly-Si gates Peer-reviewed

Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi

AIP ADVANCES　3　(10)　102113-102113　2013/10

DOI： 10.1063/1.4825071 　

eISSN： 2158-3226
The dissociation modes of threading screw dislocations in 4H-SiC Peer-reviewed

Shoichi Onda, Hiroki Watanabe, Yasuo Kitou, Hiroyuki Kondo, Hideyuki Uehigashi, Yoshiki Hisada, Kenji Shiraishi, Hiroyasu Saka

Philosophical Magazine Letters　93　(10)　591-600　2013/10
Publisher: Informa UK Limited
DOI： 10.1080/09500839.2013.826395 　

ISSN： 0950-0839

eISSN： 1362-3036
Transmission electron microscope study of a threading dislocation with and its effect on leakage in a 4H–SiC MOSFET Peer-reviewed

Shoichi Onda, Hiroki Watanabe, Yasuo Kito, Hiroyuki Kondo, Hideyuki Uehigashi, Norikazu Hosokawa, Yoshiyuki Hisada, Kenji Shiraishi, Hiroyasu Saka

Philosophical Magazine Letters　93　(8)　439-447　2013/08
Publisher: Informa UK Limited
DOI： 10.1080/09500839.2013.798047 　

ISSN： 0950-0839

eISSN： 1362-3036
Energetics and electron states of Au/Ag incorporated into crystalline/amorphous silicon Peer-reviewed

Moon Young Yang, Katsumasa Kamiya, Takashi Yamauchi, Takashi Nakayama, Kenji Shiraishi

JOURNAL OF APPLIED PHYSICS　114　(6)　063701-063701　2013/08

DOI： 10.1063/1.4817432 　

ISSN： 0021-8979

eISSN： 1089-7550
Charge-dependent oxygen vacancy diffusion in Al2O3-based resistive-random-access-memories Peer-reviewed

Moon Young Yang, Katsumasa Kamiya, Blanka Magyari-Koepe, Masaaki Niwa, Yoshio Nishi, Kenji Shiraishi

APPLIED PHYSICS LETTERS　103　(9)　093504-093504　2013/08

DOI： 10.1063/1.4819772 　

ISSN： 0003-6951

eISSN： 1077-3118
Surface Stability and Growth Kinetics of Compound Semiconductors: An Ab Initio-Based Approach Peer-reviewed

Yoshihiro Kangawa, Toru Akiyama, Tomonori Ito, Kenji Shiraishi, Takashi Nakayama

MATERIALS　6　(8)　3309-3360　2013/08

DOI： 10.3390/ma6083309 　

eISSN： 1996-1944
High-Speed Coating Method for Photovoltaic Textiles with Closed-Type Die Coater Peer-reviewed

Takahiko Imai, Norihisa Shibayama, Seiichi Takamatsu, Kenji Shiraishi, Kazuhiro Marumoto, Toshihiro Itoh

JAPANESE JOURNAL OF APPLIED PHYSICS　52　(6)　2013/06

DOI： 10.7567/JJAP.52.060201 　

ISSN： 0021-4922

eISSN： 1347-4065
Interacting Electron Wave Packet Dynamics in a Two-Dimensional Nanochannel Peer-reviewed

Christoph M. Puetter, Satoru Konabe, Yasuhiro Hatsugai, Kenji Ohmori, Kenji Shiraishi

APPLIED PHYSICS EXPRESS　6　(6)　65201-065201　2013/06

DOI： 10.7567/APEX.6.065201 　

ISSN： 1882-0778

eISSN： 1882-0786
Generalized mechanism of the resistance switching in binary-oxide-based resistive random-access memories Peer-reviewed

Katsumasa Kamiya, Moon Young Yang, Takahiro Nagata, Seong-Geon Park, Blanka Magyari-Köpe, Toyohiro Chikyow, Keisaku Yamada, Masaaki Niwa, Yoshio Nishi, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　87　(15)　2013/04/08
Publisher: American Physical Society (APS)
DOI： 10.1103/PhysRevB.87.155201 　

ISSN： 1098-0121 1550-235X

eISSN： 1550-235X
Influence of Coulomb Blockade on Wave Packet Dynamics in Nanoscale Structures Peer-reviewed

Taro Shiokawa, Genki Fujita, Yukihiro Takada, Satoru Konabe, Masakazu Muraguchi, Takahiro Yamamoto, Tetsuo Endoh, Yasuhiro Hatsugai, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　52　(4)　04CJ06-04CJ06　2013/04

DOI： 10.7567/JJAP.52.04CJ06 　

ISSN： 0021-4922

eISSN： 1347-4065
Physical Guiding Principles for High Quality Resistive Random Access Memory Stack with Al2O3 Insertion Layer Peer-reviewed

Moon Young Yang, Katsumasa Kamiya, Blanka Magyari-Koepe, Hiroyoshi Momida, Takahisa Ohno, Masaaki Niwa, Yoshio Nishi, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　52　(4)　04CD11-04CD11　2013/04

DOI： 10.7567/JJAP.52.04CD11 　

ISSN： 0021-4922

eISSN： 1347-4065
Dynamical Study of Multi-Election Wave Packet in Nanoscale Structure Peer-reviewed

Kenji Shiraisi, Taro Shiokawa, Genki Fujita

Jpn. J. Appl. Phys　(52)　04CJ06　2013/04
Generalized mechanism of the resistance switching in binary-oxide-based resistive random-access memories Peer-reviewed

Katsumasa Kamiya, Moon Young Yang, Takahiro Nagata, Seong-Geon Park, Blanka Magyari-Koepe, Toyohiro Chikyow, Keisaku Yamada, Masaaki Niwa, Yoshio Nishi, Kenji Shiraishi

PHYSICAL REVIEW B　87　(15)　155201　2013/04

DOI： 10.1103/PhysRevB.87.155201 　

ISSN： 2469-9950

eISSN： 2469-9969
Mechanism of hole doping into hydrogen terminated diamond by the adsorption of inorganic molecule Peer-reviewed

Yoshiteru Takagi, Kenji Shiraishi, Makoto Kasu, Hisashi Sato

SURFACE SCIENCE　609　203-206　2013/03

DOI： 10.1016/j.susc.2012.12.015 　

ISSN： 0039-6028

eISSN： 1879-2758
Calculation of the electron transfer coupling matrix element in diabatic reactions Peer-reviewed

Mitsuo Shoji, Kyohei Hanaoka, Akimasa Sato, Daiki Kondo, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi

International Journal of Quantum Chemistry　113　(3)　342-347　2013/02/05
Publisher: Wiley
DOI： 10.1002/qua.24074 　

ISSN： 0020-7608
Effect of Coulomb interaction on multi-electronwave packet dynamics Peer-reviewed

T. Shiokawa, Y. Takada, S. Konabe, M. Muraguchi, T. Endoh, Y. Hatsugai, K. Shiraishi

AIP Conference Proceedings　1566　421-422　2013
Publisher: American Institute of Physics Inc.
DOI： 10.1063/1.4848465 　

ISSN： 1551-7616 0094-243X
Fast luminescence decay of electron-hole quasi-two dimensional systems in Si nanolayer Peer-reviewed

Y. Sakurai, T. Tayagaki, K. Ohmori, K. Yamada, Y. Kanemitsu, K. Shiraishi, S. Nomura

AIP Conference Proceedings　1566　445-446　2013
Publisher: American Institute of Physics Inc.
DOI： 10.1063/1.4848477 　

ISSN： 1551-7616 0094-243X
Vacancy cohesion-isolation phase transition upon charge injection and removal in binary oxide-based RRAM filamentary-type switching Peer-reviewed

Katsumasa Kamiya, Moon Young Yang, Blanka Magyari-Kope, Masaaki Niwa, Yoshio Nishi, Kenji Shiraishi

IEEE Transactions on Electron Devices　60　(10)　3400-3406　2013
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
DOI： 10.1109/TED.2013.2279397 　

ISSN： 0018-9383

eISSN： 1557-9646
Examination of short calibration problem of Transmission Line Pulse Peer-reviewed

Teruo Suzuki, Kenji Shiraishi

IEICE ELECTRONICS EXPRESS　10　(5)　20130029-20130029　2013

DOI： 10.1587/elex.10.20130029 　

ISSN： 1349-2543

eISSN： 1349-2543
Theoretical Study of N incorporation Effect during SiC Oxidation Peer-reviewed

Shigenori Kato, Kenta Chokawa, Katsumasa Kamiya, Kenji Shiraishi

SILICON CARBIDE AND RELATED MATERIALS 2012　740-742　455-458　2013

DOI： 10.4028/www.scientific.net/MSF.740-742.455 　

ISSN： 0255-5476

eISSN： 1662-9752
A New-Type of Defect Generation at a4H-SiC/SiO2 interface by Oxidation Induced Compressive Strain. Peer-reviewed

Kenta Chokawa, Shigenori Kato, Katsumasa Kamiya, Kenji Shiraishi

SILICON CARBIDE AND RELATED MATERIALS 2012　740-742　469-472　2013

DOI： 10.4028/www.scientific.net/MSF.740-742.469 　

ISSN： 0255-5476

eISSN： 1662-9752
Origins of Negative Fixed Charge in Wet Oxidation for SiC Peer-reviewed

Katsumasa Kamiya, Yasuhiro Ebihara, Kenta Chokawa, Shigenori Kato, Kenji Shiraishi

SILICON CARBIDE AND RELATED MATERIALS 2012　740-742　409-412　2013

DOI： 10.4028/www.scientific.net/MSF.740-742.409 　

ISSN： 0255-5476

eISSN： 1662-9752
Evaluation of Growth and Cleaning Rates of Chamber-Wall Deposition during Silicon Gate Etching Peer-reviewed

Junichi Tanaka, Kenji Shiraishi

e-Journal of Surface Science and Nanotechnology　11　(0)　1-7　2013
Publisher: Surface Science Society Japan
DOI： 10.1380/ejssnt.2013.1 　

eISSN： 1348-0391
On the important role of the anti-Jahn-Teller effect in underdoped cuprate superconductors Peer-reviewed

Hiroshi Kamimura, Shunichi Matsuno, Takashi Mizokawa, Kenji Sasaoka, Kenji Shiraishi, Hideki Ushio

XXIST INTERNATIONAL SYMPOSIUM ON THE JAHN-TELLER EFFECT 2012　428　(429)　12043　2013

DOI： 10.1088/1742-6596/428/1/012043 　

ISSN： 1742-6588

eISSN： 1742-6596
Charge injection Super-lattice Phase Change Memory for low power and high density storage device applications Peer-reviewed

N. Takaura, T. Ohyanagi, M. Kitamura, M. Tai, M. Kinoshita, K. Akita, T. Morikawa, S. Kato, M. Araidai, K. Kamiya, T. Yamamoto, K. Shiraishi

Digest of Technical Papers - Symposium on VLSI Technology　T130-T131　2013

ISSN： 0743-1562
Physical Origins of ON-OFF Switching in ReRAM via V-O Based Conducting Channels Peer-reviewed

Katsumasa Kamiya, Moon Young Yang, Seong-Geon Park, Blanka Magyari-Koepe, Yoshio Nishi, Masaaki Niwa, Kenji Shiraishi

PHYSICS OF SEMICONDUCTORS　1566　(1566)　11-+　2013

DOI： 10.1063/1.4848260 　

ISSN： 0094-243X
Theoretical Design of Desirable Stack Structure for Resistive Random Access Memories Peer-reviewed

K. Kamiya, M. Y. Yang, B. Magyari-Koepe, M. Niwa, Y. Nishi, K. Shiraishi

SEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 11　58　(7)　181-188　2013

DOI： 10.1149/05807.0181ecst 　

ISSN： 1938-5862
Charge-Injection Phase Change Memory with High-Quality GeTe/Sb2Te3 Super lattice Featuring 70-mu A RESET, 10-ns SET and 100M Endurance Cycles Operations Peer-reviewed

T. Ohyanagi, N. Takaura, M. Tai, M. Kitamura, M. Kinoshita, K. Akita, T. Morikawa, S. Kato, M. Araidai, K. Kamiya, T. Yamamoto, K. Shiraishi

2013 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM)　P.30.5.1-P.30.5.4　2013
Nanoscale (similar to 10nm) 3D vertical ReRAM and NbO2 threshold selector with TiN electrode Peer-reviewed

Euijun Cha, Jiyong Woo, Daeseok Lee, Sangheon Lee, Jeonghwan Song, Yunmo Koo, Ji Hyun Lee, Chan Gyung Park, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi, Blanka Magyari-Koepe, Yoshio Nishi, Hyunsang Hwang

2013 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM)　P10.5.1-P10.5.4　2013
Theoretical study of Si-based ionic switch Peer-reviewed

Takashi Yamauchi, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi, Takashi Nakayama

APPLIED PHYSICS LETTERS　100　(20)　203506-203509-203506　2012/05

DOI： 10.1063/1.4718758 　

ISSN： 0003-6951

eISSN： 1077-3118
Intrinsic origin of negative fixed charge in wet oxidation for silicon carbide Peer-reviewed

Yasuhiro Ebihara, Kenta Chokawa, Shigenori Kato, Katsumasa Kamiya, Kenji Shiraishi

APPLIED PHYSICS LETTERS　100　(21)　212110-212112-212110　2012/05

DOI： 10.1063/1.4722782 　

ISSN： 0003-6951

eISSN： 1077-3118
Wave Packet Dynamics in the Spin Torque Transfer Peer-reviewed

Mitsuhiro Arikawa, Yasuhiro Hatsugai, Tetsuo Endoh, Kenji Shiraishi

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN　81　(4)　2012/04

DOI： 10.1143/JPSJ.81.044706 　

ISSN： 0031-9015
Antigen-Antibody Interactions and Structural Flexibility of a Femtomolar-Affinity Antibody Peer-reviewed

Hiroaki Fukunishi, Jiro Shimada, Kenji Shiraishi

BIOCHEMISTRY　51　(12)　2597-2605　2012/03

DOI： 10.1021/bi3000319 　

ISSN： 0006-2960
Role of synthetic ferrimagnets in magnetic tunnel junctions from wave packet dynamics Peer-reviewed

Mitsuhiro Arikawa, Masakazu Muraguchi, Yasuhiro Hatsugai, Kenji Shiraishi, Tetsuo Endoh

Japanese Journal of Applied Physics　51　(2)　02BM03-02BM03　2012/02
Publisher: IOP Publishing
DOI： 10.1143/JJAP.51.02BM03 　

ISSN： 0021-4922 1347-4065

eISSN： 1347-4065
Efficient structure for deep-ultraviolet light-emitting diodes with high emission efficiency: A first-principles study of AlN/GaN superlattice Peer-reviewed

Katsumasa Kamiya, Yasuhiro Ebihara, Makoto Kasu, Kenji Shiraishi

Japanese Journal of Applied Physics　51　(2)　02BJ11-02BJ11　2012/02
Publisher: IOP Publishing
DOI： 10.1143/JJAP.51.02BJ11 　

ISSN： 0021-4922 1347-4065

eISSN： 1347-4065
Multi-electron wave packet dynamics in applied electric field Peer-reviewed

Yukihiro Takada, Young Taek Yoon, Taro Shiokawa, Satoru Konabe, Mitsuhiro Arikawa, Masakazu Muraguchi, Tetsuo Endoh, Yasuhiro Hatsugai, Kenji Shiraishi

Japanese Journal of Applied Physics　51　(2)　02BJ01-02BJ01　2012/02
Publisher: IOP Publishing
DOI： 10.1143/JJAP.51.02BJ01 　

ISSN： 0021-4922 1347-4065

eISSN： 1347-4065
ON-OFF switching mechanism of resistive-random-access-memories based on the formation and disruption of oxygen vacancy conducting channels Peer-reviewed

Katsumasa Kamiya, Moon Young Yang, Seong-Geon Park, Blanka Magyari-Koepe, Yoshio Nishi, Masaaki Niwa, Kenji Shiraishi

APPLIED PHYSICS LETTERS　100　(7)　073502-073502　2012/02

DOI： 10.1063/1.3685222 　

ISSN： 0003-6951

eISSN： 1077-3118
Theoretical model for artificial structure modulation of HfO2/SiOx/Si interface by deposition of a dopant material Peer-reviewed

Naoto Umezawa, Kenji Shiraishi

APPLIED PHYSICS LETTERS　100　(9)　092904-092904　2012/02

DOI： 10.1063/1.3689968 　

ISSN： 0003-6951

eISSN： 1077-3118
3PT222 QM/MM study on the reaction mechanism of assimilatory nitrite reductase(The 50th Annual Meeting of the Biophysical Society of Japan)

Shoji Mitsuo, Hanaoka Kyohei, Kondo Daiki, Umeda Hiroaki, Kayanuma Megumi, Kamiya Katsumasa, Shiraishi Kenji, Nakano Shogo, Katayanagi Katsuo

Seibutsu Butsuri　52　S178-S179　2012
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.52.S178_5 　
Current fluctuation in sub-nano second regime in gate-all-around nanowire channels studied with ensemble Monte Carlo/molecular dynamics simulation Peer-reviewed

T. Kamioka, H. Imai, Y. Kamakura, K. Ohmori, K. Shiraishi, M. Niwa, K. Yamada, T. Watanabe

Technical Digest - International Electron Devices Meeting, IEDM　17.2.4　2012

DOI： 10.1109/IEDM.2012.6479058 　

ISSN： 0163-1918
Reduction of low-frequency noise in Si MOSFETs by using nanowire channel Peer-reviewed

K. Ohmori, W. Feng, R. Hettiarachchi, Y. Lee, S. Sato, K. Kakushima, M. Sato, K. Fukuda, M. Niwa, K. Yamabe, K. Shiraishi, H. Iwai, K. Yamada

ICSICT 2012 - 2012 IEEE 11th International Conference on Solid-State and Integrated Circuit Technology, Proceedings　2012

DOI： 10.1109/ICSICT.2012.6467928 　
First principles guiding principles for the switching process in oxide ReRAM Peer-reviewed

K. Shiraishi, M. Y. Yang, K. Kamiya, B. Magyari-Kope, Masaaki Niwa, Yoshio Nishi

ICSICT 2012 - 2012 IEEE 11th International Conference on Solid-State and Integrated Circuit Technology, Proceedings　2012

DOI： 10.1109/ICSICT.2012.6467648 　
Low-frequency noise reduction in Si nanowire MOSFETs Peer-reviewed

K. Ohmori, W. Feng, R. Hettiarachchi, Y. Lee, S. Sato, K. Kakushima, M. Sato, K. Fukuda, M. Niwa, K. Yamabe, K. Shiraishi, K. Iwai, H. Yamada

ECS Transactions　45　(3)　437-442　2012

DOI： 10.1149/1.3700909 　

ISSN： 1938-5862 1938-6737
Computational study toward micro electronics engineering Peer-reviewed

K. Shiraishi, K. Yamaguchi, M. Yang, S. G. Park, K. Kamiya, Y. Shigeta, B. Magyari-Kope, M. Niwa, Y. Nishi

2012 28th International Conference on Microelectronics - Proceedings, MIEL 2012　65-70　2012

DOI： 10.1109/MIEL.2012.6222797 　
Photoluminescence Characterization of the Interface Properties of Si Nanolayers and Nanowires Peer-reviewed

Y. Sakurai, K. Ohmori, K. Yamada, K. Shiraishi, K. Kakushima, H. Iwai, S. Nomura

SOLID STATE TOPICS (GENERAL) - 220TH ECS MEETING　41　(34)　47-50　2012

DOI： 10.1149/1.3697461 　

ISSN： 1938-5862
Physics in Designing Desirable ReRAM Stack Structure-Atomistic Recipes Based on Oxygen Chemical Potential Control and Charge Injection/Removal

K. Kamiya, M. Y. Yang, B. Magyari-Koepe, M. Niwa, Y. Nishi, K. Shiraishi

2012 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM)　478-481　2012
Erratum: Identification of electron trap location degrading low-frequency noise and PBTI in poly-Si/HfO2/interface-layer gate-stack MOSFETs (Microelectronic Engineering (2011) 88:7 (1421-1424)) Peer-reviewed

T. Matsuki, R. Hettiarachchi, W. Feng, K. Shiraishi, K. Yamada, K. Ohmori

Microelectronic Engineering　88　(11)　3375　2011/11

DOI： 10.1016/j.mee.2011.11.001 　

ISSN： 0167-9317
Impact of Nitrogen Incorporation on Low-Frequency Noise of Polycrystalline Silicon/TiN/HfO2/SiO2 Gate-Stack Metal-Oxide-Semiconductor Field-Effect Transistors Peer-reviewed

Takeo Matsuki, Ranga Hettiarachchi, Wei Feng, Kenji Shiraishi, Keisaku Yamada, Kenji Ohmori

JAPANESE JOURNAL OF APPLIED PHYSICS　50　(10)　2011/10

DOI： 10.1143/JJAP.50.10PB02 　

ISSN： 0021-4922

eISSN： 1347-4065
Structural design of AlN/GaN superlattices for deep-ultraviolet light-emitting diodes with high emission efficiency Peer-reviewed

Katsumasa Kamiya, Yasuhiro Ebihara, Kenji Shiraishi, Makoto Kasu

APPLIED PHYSICS LETTERS　99　(15)　151108-151108　2011/10

DOI： 10.1063/1.3651335 　

ISSN： 0003-6951

eISSN： 1077-3118
Ac response of quantum point contacts with a split-gate configuration Peer-reviewed

Kenji Sasaoka, Takahiro Yamamoto, Satoshi Watanabe, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　84　(12)　2011/09/02

DOI： 10.1103/PhysRevB.84.125403 　

ISSN： 1098-0121 1550-235X
ac response of quantum point contacts with a split-gate configuration Peer-reviewed

Kenji Sasaoka, Takahiro Yamamoto, Satoshi Watanabe, Kenji Shiraishi

PHYSICAL REVIEW B　84　(12)　2011/09

DOI： 10.1103/PhysRevB.84.125403 　

ISSN： 2469-9950

eISSN： 2469-9969
Identification of electron trap location degrading low-frequency noise and PBTI in poly-Si/HfO2/interface-layer gate-stack MOSFETs Peer-reviewed

T. Matsuki, R. Hettiarachchi, W. Feng, K. Shiraishi, K. Yamada, K. Ohmori

Microelectronic Engineering　88　(7)　1421-1424　2011/07

DOI： 10.1016/j.mee.2011.04.001 　

ISSN： 0167-9317
Si nanowire FET and its modeling Peer-reviewed

Hiroshi Iwai, Kenji Natori, Kenji Shiraishi, Jun-ichi Iwata, Atsushi Oshiyama, Keisaku Yamada, Kenji Ohmori, Kuniyuki Kakushima, Parhat Ahmet

SCIENCE CHINA-INFORMATION SCIENCES　54　(5)　1004-1011　2011/05

DOI： 10.1007/s11432-011-4220-0 　

ISSN： 1674-733X

eISSN： 1869-1919
Study on Collective Electron Motion in Si-Nano Dot Floating Gate MOS Capacitor Peer-reviewed

Masakazu Muraguchi, Yoko Sakurai, Yukihiro Takada, Shintaro Nomura, Kenji Shiraishi, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki, Yasuteru Shigeta, Tetsuo Endoh

IEICE TRANSACTIONS ON ELECTRONICS　E94C　(5)　730-736　2011/05

DOI： 10.1587/transele.E94.C.730 　

ISSN： 0916-8524

eISSN： 1745-1353
An Atomistic Study on Hydrogenation Effects toward Quality Improvement of Program/Erase Cycle of MONOS-Type Memory Peer-reviewed

Akira Otake, Keita Yamaguchi, Katsumasa Kamiya, Yasuteru Shigeta, Kenji Shiraishi

IEICE TRANSACTIONS ON ELECTRONICS　E94C　(5)　693-698　2011/05

DOI： 10.1587/transele.E94.C.693 　

ISSN： 1745-1353
Collective Tunneling Model in Charge-Trap-Type Nonvolatile Memory Cell Peer-reviewed

Masakazu Muraguchi, Yoko Sakurai, Yukihiro Takada, Yasuteru Shigeta, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki, Shintaro Nomura, Kenji Shiraishi, Tetsuo Endoh

JAPANESE JOURNAL OF APPLIED PHYSICS　50　(4)　04DD04-04DD04　2011/04

DOI： 10.1143/JJAP.50.04DD04 　

ISSN： 0021-4922

eISSN： 1347-4065
Atomistic Design of Guiding Principles for High Quality Metal-Oxide-Nitride-Oxide-Semiconductor Memories: First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers Peer-reviewed

Keita Yamguchi, Akira Otake, Katsumasa Kamiya, Yasuteru Shigeta, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　50　(4)　04DD05-04DD05　2011/04

DOI： 10.1143/JJAP.50.04DD05 　

ISSN： 0021-4922

eISSN： 1347-4065
1D1336 Theoretical Investigation of Structural Stability of β-Helix Model for Amyloid Fibrils from Yeast Prion Sup35(Protein: Property 1,The 49th Annual Meeting of the Biophysical Society of Japan)

Kondo Daiki, Hanaoka Kyohei, Yang Moonyoung, Kamiya Katsumasa, Shoji Mitsuo, Kawai-Noma Shigeko, Taguchi Hideki, Shiraishi Kenji

Seibutsu Butsuri　51　S36-S37　2011
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.51.S36_5 　
Impact of channel shape on carrier transport investigated by ensemble monte carlo/molecular dynamics simulation Peer-reviewed

T. Kamioka, H. Imai, T. Watanabe, K. Ohmori, K. Shiraishi, Y. Kamakura

International Conference on Simulation of Semiconductor Processes and Devices, SISPAD　83-86　2011

DOI： 10.1109/SISPAD.2011.6035055 　
Large-scale first-principles electronic structure calculations for silicon nanostructures Peer-reviewed

Jun-Ichi Iwata, A. Oshiyama, K. Shiraishi

AIP Conference Proceedings　1399　909-910　2011

DOI： 10.1063/1.3666671 　

ISSN： 0094-243X 1551-7616
An atomistic study on hydrogenation effects toward quality improvement of program/erase cycle of MONOS-type memory Peer-reviewed

Akira Otake, Keita Yamaguchi, Katsumasa Kamiya, Yasuteru Shigeta, Kenji Shiraishi

IEICE Transactions on Electronics　E94-C　(5)　693-698　2011
Publisher: Institute of Electronics, Information and Communication, Engineers, IEICE
DOI： 10.1587/transele.E94.C.693 　

ISSN： 1745-1353 0916-8524

eISSN： 1745-1353
Efficient Guiding Principle of Highly Scalable MONOS-Type Memories Peer-reviewed

K. Kamiya, K. Yamaguchi, A. Otake, Y. Shigeta, K. Shiraishi

ULSI PROCESS INTEGRATION 7　41　(7)　71-79　2011

DOI： 10.1149/1.3633286 　

ISSN： 1938-5862
Si Nanowire FET Technology Peer-reviewed

Hiroshi Iwai, Kenji Natori, Kenji Shiraishi, Jun-ichi Iwata, Atsushi Oshiyama, Keisaku Yamada, Kenji Ohmori, Kuniyuki Kakushima, Parhat Ahmet

DIELECTRICS IN NANOSYSTEMS -AND- GRAPHENE, GE/III-V, NANOWIRES AND EMERGING MATERIALS FOR POST-CMOS APPLICATIONS 3　35　(3)　33-53　2011

DOI： 10.1149/1.3569898 　

ISSN： 1938-5862

eISSN： 1938-6737
Influences of Carrier Transport on Drain-Current Variability of MOSFETs Peer-reviewed

Kenji Ohmori, Kenji Shiraishi, Keisaku Yamada

TECHNOLOGY EVOLUTION FOR SILICON NANO-ELECTRONICS　470　184-+　2011

DOI： 10.4028/www.scientific.net/KEM.470.184 　

ISSN： 1013-9826
Investigation about I-V Characteristics in a New Electronic Structure Model of the Ohmic Contact for Future Nano-scale Ohmic Contact Peer-reviewed

Yukihiro Takada, Masakazu Muraguchi, Tetsuo Endoh, Shintaro Nomura, Kenji Shiraishi

TECHNOLOGY EVOLUTION FOR SILICON NANO-ELECTRONICS　470　43-+　2011

DOI： 10.4028/www.scientific.net/KEM.470.43 　

ISSN： 1013-9826
Atomic Structures and Electronic Properties of Semiconductor Interfaces

T. Nakayama, Y. Kangawa, K. Shiraishi

Comprehensive Semiconductor Science and Technology　1-6　113-174　2011/01/01
Publisher: Elsevier Inc.
DOI： 10.1016/B978-0-44-453153-7.00052-3 　
Collective Electron Tunneling Model in Si-Nano Dot Floating Gate MOS Structure Peer-reviewed

Masakazu Muraguchi, Yoko Sakurai, Yukihiro Takada, Yasuteru Shigeta, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki, Shintaro Nomura, Kenji Shiraishi, Tetsuo Endoh

TECHNOLOGY EVOLUTION FOR SILICON NANO-ELECTRONICS　470　48-+　2011

DOI： 10.4028/www.scientific.net/KEM.470.48 　

ISSN： 1013-9826
Collective tunneling model between two-dimensional electron gas to Si-Nano Dot Peer-reviewed

M. Muraguchi, Y. Sakurai, Y. Takada, S. Nomura, K. Shiraishi, K. Makihara, M. Ikeda, S. Miyazaki, Y. Shigeta, T. Endoh

AIP Conference Proceedings　1399　295-296　2011
Publisher: American Institute of Physics
DOI： 10.1063/1.3666370 　

ISSN： 0094-243X 1551-7616

eISSN： 1551-7616
Photoluminescence Characteristics of Ultra-Thin Silicon-on-Insulator at Low Temperatures Peer-reviewed

Yoko Sakurai, Shintaro Nomura, Kenji Shiraishi, Kenji Ohmori, Keisaku Yamada

TECHNOLOGY EVOLUTION FOR SILICON NANO-ELECTRONICS　470　39-+　2011

DOI： 10.4028/www.scientific.net/KEM.470.39 　

ISSN： 1013-9826
First principle study of the stability of H atoms in SiN layers on MONOS-type memories during program/erase operations

Keita Yamaguchi, Akira Otake, Katsumasa Kamiya, Kenji Shiraishi, Yasuteru Shigeta

International Conference on Simulation of Semiconductor Processes and Devices, SISPAD　215-218　2011

DOI： 10.1109/SISPAD.2011.6034917 　
Fundamental origin of excellent low-noise property in 3D Si-MOSFETs similar to Impact of charge-centroid in the channel due to quantum effect on 1/f noise similar to

W. Feng, R. Hettiarachchi, Y. Lee, S. Sato, K. Kakushima, M. Sato, K. Fukuda, M. Niwa, K. Yamabe, K. Shiraishi, H. Iwai, K. Ohmori

2011 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM)　(27)　7-1-4　2011
Efficient guiding principle of highly scalable MONOS-type memories

K. Kamiya, K. Yamaguchi, A. Otake, Y. Shigeta, K. Shiraishi

ECS Transactions　41　(7)　71-79　2011

DOI： 10.1149/1.3633286 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Intrinsic origin of the breakdown of quasi-cubic approximation in nitride semiconductors Peer-reviewed

Yasuhiro Ebihara, Katsumasa Kamiya, Kenji Shiraishi, Atsushi A. Yamaguchi

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 8, NO 7-8　8　(7-8)　2279-2281-2281　2011

DOI： 10.1002/pssc.201001085 　

ISSN： 1862-6351
Origin of high solubility of silicon in La2O3: A first-principles study Peer-reviewed

Naoto Umezawa, Kenji Shiraishi

APPLIED PHYSICS LETTERS　97　(20)　2010/11

DOI： 10.1063/1.3517485 　

ISSN： 0003-6951
Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices Peer-reviewed

M. Muraguchi, T. Endoh, Y. Takada, Y. Sakurai, S. Nomura, K. Shiraishi, M. Ikeda, K. Makihara, S. Miyazaki, Y. Shigeta

Physica E: Low-Dimensional Systems and Nanostructures　42　(10)　2602-2605　2010/09

DOI： 10.1016/j.physe.2009.12.025 　

ISSN： 1386-9477
Proposal of a new physical model for Ohmic contacts Peer-reviewed

Y. Takada, M. Muraguchi, T. Endoh, S. Nomura, K. Shiraishi

Physica E: Low-Dimensional Systems and Nanostructures　42　(10)　2837-2840　2010/09

DOI： 10.1016/j.physe.2010.02.011 　

ISSN： 1386-9477
Trade-off between density of states and gate capacitance in size-dependent injection velocity of ballistic n-channel silicon nanowire transistors Peer-reviewed

Yeonghun Lee, Kuniyuki Kakushima, Kenji Shiraishi, Kenji Natori, Hiroshi Iwai

APPLIED PHYSICS LETTERS　97　(3)　2010/07

DOI： 10.1063/1.3464320 　

ISSN： 0003-6951
Size-dependent properties of ballistic silicon nanowire field effect transistors Peer-reviewed

Yeonghun Lee, Kuniyuki Kakushima, Kenji Shiraishi, Kenji Natori, Hiroshi Iwai

JOURNAL OF APPLIED PHYSICS　107　(11)　2010/06

DOI： 10.1063/1.3388324 　

ISSN： 0021-8979

eISSN： 1089-7550
Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate-Histidine Amino Acid Residue Pairs Peer-reviewed

Katsumasa Kamiya, Mauro Boero, Kenji Shiraishi, Atsushi Oshiyama, Yasuteru Shigeta

JOURNAL OF PHYSICAL CHEMISTRY B　114　(19)　6567-6578　2010/05

DOI： 10.1021/jp906148m 　

ISSN： 1520-6106

eISSN： 1520-5207
Importance of the Electronic State on the Electrode in Electron Tunneling Processes between the Electrode and the Quantum Dot Peer-reviewed

Masakazu Muraguchi, Yukihiro Takada, Shintaro Nomura, Tetsuo Endoh, Kenji Shiraishi

IEICE TRANSACTIONS ON ELECTRONICS　E93C　(5)　563-568　2010/05

DOI： 10.1587/transele.E93.C.563 　

ISSN： 1745-1353

eISSN： 1745-1353
A massively-parallel electronic-structure calculations based on real-space density functional theory Peer-reviewed

Jun-Ichi Iwata, Daisuke Takahashi, Atsushi Oshiyama, Taisuke Boku, Kenji Shiraishi, Susumu Okada, Kazuhiro Yabana

JOURNAL OF COMPUTATIONAL PHYSICS　229　(6)　2339-2363　2010/03

DOI： 10.1016/j.jcp.2009.11.038 　

ISSN： 0021-9991

eISSN： 1090-2716
Anomalous temperature dependence of electron tunneling between a two-dimensional electron gas and Si dots Peer-reviewed

Y. Sakurai, S. Nomura, Y. Takada, J. Iwata, K. Shiraishi, M. Muraguchi, T. Endoh, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki

Physica E: Low-Dimensional Systems and Nanostructures　42　(4)　918-921　2010/02
Publisher: Elsevier BV
DOI： 10.1016/j.physe.2009.11.120 　

ISSN： 1386-9477
Large-scale first-principles electronic structure calculations for nano-meter size Si quantum dots Peer-reviewed

Jun-Ichi Iwata, Atsushi Oshiyama, Kenji Shiraishi

e-Journal of Surface Science and Nanotechnology　8　48-51　2010/01/30
Publisher: Surface Science Society Japan
DOI： 10.1380/ejssnt.2010.48 　

ISSN： 1348-0391

eISSN： 1348-0391
Theory of workfunction control of silicides by doping for future Si-Nano-devices based on fundamental physics of why silicides exist in nature Peer-reviewed

T. Nakayama, K. Kakushima, O. Nakatsuka, Y. Machida, S. Sotome, T. Matsuki, K. Ohmori, H. Iwai, S. Zaima, T. Chikyow, K. Shiraishi, K. Yamada

Technical Digest - International Electron Devices Meeting, IEDM　2010

DOI： 10.1109/IEDM.2010.5703369 　

ISSN： 0163-1918
Theory of Workfunction Control of Silicides by Doping for Future Si-Nano-Devices based on Fundamental Physics of Why Silicides Exist in Nature Peer-reviewed

T. Nakayama, K. Kakushima, O. Nakatsuka, Y. Machida, S. Sotome, T. Matsuki, K. Ohmori, H. Iwai, S. Zaima, T. Chikyow, K. Shiraishi, K. Yamada

2010 INTERNATIONAL ELECTRON DEVICES MEETING - TECHNICAL DIGEST　2010

ISSN： 2380-9248
Control of gate metal effective work functions and interface layer thickness by designing interface thermodynamics based on heteroatom incorporation into high-k HfO2 gate dielectrics Peer-reviewed

K. Shiraishi, T. Hosoi, H. Watanabe, K. Yamada

ECS Transactions　33　(6)　479-486　2010

DOI： 10.1149/1.3487578 　

ISSN： 1938-5862 1938-6737
Influence of carrier transport on drain-current variability of MOSFETs Peer-reviewed

Kenji Ohmori, Kenji Shiraishi, Keisaku Yamada

ICSICT-2010 - 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings　879-882　2010

DOI： 10.1109/ICSICT.2010.5667460 　
Guiding principles for charge trap memories - A theoretical approach Peer-reviewed

Kenji Shiraishi, Keita Yamaguchi, Akira Otake, Katsumasa Kamiya, Yasuteru Shigeta

ICSICT-2010 - 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings　1096-1099　2010

DOI： 10.1109/ICSICT.2010.5667557 　
Atomistic guideline for MONOS-type memories with high program/erase cycle endurance Peer-reviewed

K. Yamaguchi, K. Shiraishi, A. Otake, K. Kobayashi

ECS Transactions　28　(2)　403-410　2010

DOI： 10.1149/1.3372594 　

ISSN： 1938-5862 1938-6737
Degradation in HfSiON film induced by electrical stress application Peer-reviewed

R. Hasunuma, C. Tamura, T. Nomura, Y. Kikuchi, K. Ohmori, M. Sato, A. Uedono, T. Chikyow, K. Shiraishi, K. Yamada, K. Yamabe

ECS Transactions　28　(2)　263-272　2010

DOI： 10.1149/1.3372581 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Investigation of the new physical model of Ohmic contact for future nano-scale contacts Peer-reviewed

Y. Takada, M. Muraguchi, T. Endoh, S. Nomura, K. Shiraishi

ECS Transactions　28　(1)　73-79　2010

DOI： 10.1149/1.3375590 　

ISSN： 1938-5862 1938-6737
Comprehensive study and control of oxygen vacancy induced effective work function modulation in gate-first high-k/metal inserted poly-Si stacks Peer-reviewed

T. Hosoi, M. Saeki, Y. Oku, H. Arimura, N. Kitano, K. Shiraishi, K. Yamada, T. Shimura, H. Watanabe

Digest of Technical Papers - Symposium on VLSI Technology　179-180　2010

DOI： 10.1109/VLSIT.2010.5556218 　

ISSN： 0743-1562
Suppression of anomalous threshold voltage increase with area scaling for Mg- or La-incorporated high-k/metal gate nMISFETs in deeply scaled region Peer-reviewed

T. Morooka, M. Sato, T. Matsuki, T. Suzuki, K. Shiraishi, A. Uedono, S. Miyazaki, K. Ohmori, K. Yamada, T. Nabatame, T. Chikyow, J. Yugami, K. Ikeda, Y. Ohji

Digest of Technical Papers - Symposium on VLSI Technology　33-34　2010

DOI： 10.1109/VLSIT.2010.5556129 　

ISSN： 0743-1562
Proposal of a new electronic structure model of ohmic contacts for the future metallic source and drain Peer-reviewed

Yukihiro Takada, Masakazu Muraguchi, Tetsuo Endoh, Shintaro Nomura, Kenji Shiraishi

IWJT-2010: Extended Abstracts - 2010 International Workshop on Junction Technology　78-81　2010

DOI： 10.1109/IWJT.2010.5474985 　
Effect of Heteroatom for Nitrogen Vacancy in SiN/SiO2 Interface Layer in MONOS-Type Memories Peer-reviewed

K. Yamaguchi, A. Otake, K. Shiraishi

SIGE, GE, AND RELATED COMPOUNDS 4: MATERIALS, PROCESSING, AND DEVICES　33　(6)　243-251　2010

DOI： 10.1149/1.3487555 　

ISSN： 1938-5862
Universal Guiding Principle for the Fabrication of Highly Scalable MONOS-Type Memory -Atomistic Recipes Based on Designing Interface Oxygen Chemical Potential- Peer-reviewed

K. Yamaguchi, A. Otake, K. Kamiya, Y. Shigeta, K. Shiraishi

2010 INTERNATIONAL ELECTRON DEVICES MEETING - TECHNICAL DIGEST　2010
Si Nanowire Device and its Modeling Peer-reviewed

Hiroshi Iwai, Kenji Natori, Kuniyuki Kakushima, Parhat Ahmet, Kenji Shiraishi, Jun-ichi Iwata, Atsushi Oshiyama, Keisaku Yamada, Kenji Ohmori

SISPAD 2010 - 15TH INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES　63-66　2010

DOI： 10.1109/SISPAD.2010.5604569 　

ISSN： 1946-1569
Negatively Charged Defects Generated by Rare-Earth Materials Incorporation into HfO2 and the Impact on the Gate Dielectrics Reliability Peer-reviewed

Motoyuki Sato, Satoshi Kamiyama, Yoshihiro Sugita, Takeo Matsuki, Tetsu Morooka, Takayuki Suzuki, Kenji Shiraishi, Kikuo Yamabe, Jiro Yugami, Kazuto Ikeda, Yuzuru Ohji, Kenji Ohmori, Keisaku Yamada

DIELECTRICS FOR NANOSYSTEMS 4: MATERIALS SCIENCE, PROCESSING, RELIABILITY, AND MANUFACTURING　28　(2)　237-+　2010

DOI： 10.1149/1.3372579 　

ISSN： 1938-5862

eISSN： 1938-6737
Electron tunneling between Si quantum dots and tow dimensional electron gas under optical excitation at low temperatures Peer-reviewed

Y. Sakurai, Y. Takada, J. I. Iwata, K. Shiraishi, S. Nomura, M. Muraguchi, T. Endoh, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki

ECS Transactions　28　(1)　369-374　2010

DOI： 10.1149/1.3375623 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Temperature Dependence of Electron Tunneling between Two Dimensional Electron Gas and Si Quantum Dots Peer-reviewed

Yoko Sakurai, Jun-ichi Iwata, Masakazu Muraguchi, Yasuteru Shigeta, Yukihiro Takada, Shintaro Nomura, Tetsuo Endoh, Shin-ichi Saito, Kenji Shiraishi, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki

JAPANESE JOURNAL OF APPLIED PHYSICS　49　(1)　014001-014001　2010

DOI： 10.1143/JJAP.49.014001 　

ISSN： 0021-4922

eISSN： 1347-4065
New Tunneling Model with Dependency of Temperature Measured in Si Nano-Dot Floating Gate MOS Capacitor

M. Muraguchi, Y. Sakurai, Y. Takada, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki, S. Nomura, K. Shiraishi, T. Endoh

2009 International Conference on Solid State Devices and Materials　2009/10
Theoretical studies on the charge trap mechanism of MONOS type memories - Relationship between atomistic information and program/erase actions Peer-reviewed

Akira Otake, Keita Yamaguchi, Kenji Kobayashi, Kenji Shiraishi

MICROELECTRONIC ENGINEERING　86　(7-9)　1849-1851　2009/07

DOI： 10.1016/j.mee.2009.03.067 　

ISSN： 0167-9317

eISSN： 1873-5568
Theoretical models for work function control (Invited Paper) Peer-reviewed

Kenji Shiraishi

MICROELECTRONIC ENGINEERING　86　(7-9)　1733-1736　2009/07

DOI： 10.1016/j.mee.2009.03.115 　

ISSN： 0167-9317

eISSN： 1873-5568
Stability of Si impurity in high-kappa oxides Peer-reviewed

Naoto Umezawa, Kenji Shiraishi, Toyohiro Chikyow

MICROELECTRONIC ENGINEERING　86　(7-9)　1780-1781　2009/07

DOI： 10.1016/j.mee.2009.03.119 　

ISSN： 0167-9317
Atomistic origin of high-quality "novel SiON gate dielectrics" Peer-reviewed

Keita Yamaguchi, Akira Otake, Kenji Kobayashi, Kenji Shiraishi

MICROELECTRONIC ENGINEERING　86　(7-9)　1680-1682　2009/07

DOI： 10.1016/j.mee.2009.03.118 　

ISSN： 0167-9317

eISSN： 1873-5568
Theoretical approach to structural stability of GaN: How to grow cubic GaN Peer-reviewed

Y. Kangawa, T. Akiyama, T. Ito, K. Shiraishi, K. Kakimoto

Journal of Crystal Growth　311　(10)　3106-3109　2009/05/01
Publisher: Elsevier BV
DOI： 10.1016/j.jcrysgro.2009.01.117 　

ISSN： 0022-0248
Effective-Work-Function Control by Varying the TiN Thickness in Poly-Si/TiN Gate Electrodes for Scaled High-k CMOSFETs Peer-reviewed

Masaru Kadoshima, Takeo Matsuki, Seiichi Miyazaki, Kenji Shiraishi, Toyohiro Chikyo, Keisaku Yamada, Takayuki Aoyama, Yasuo Nara, Yuzuru Ohji

IEEE ELECTRON DEVICE LETTERS　30　(5)　466-468　2009/05

DOI： 10.1109/LED.2009.2016585 　

ISSN： 0741-3106

eISSN： 1558-0563
Significant Change in Electronic Structures of Heme Upon Reduction by Strong Coulomb Repulsion between Fe d Electrons Peer-reviewed

Katsumasa Kamiya, Shuji Yamamoto, Kenji Shiraishi, Atsushi Oshiyama

JOURNAL OF PHYSICAL CHEMISTRY B　113　(19)　6866-6872　2009/05

DOI： 10.1021/jp809405s 　

ISSN： 1520-6106

eISSN： 1520-5207
First principles studies on In-related nitride semiconductors Peer-reviewed

Teruaki Obata, Jun-ichi Iwata, Kenji Shiraishi, Atsushi Oshiyama

JOURNAL OF CRYSTAL GROWTH　311　(10)　2772-2775　2009/05

DOI： 10.1016/j.jcrysgro.2009.01.005 　

ISSN： 0022-0248

eISSN： 1873-5002
Systematic study on work-function-shift in metal/Hf-based high-k gate stacks Peer-reviewed

Yuki Kita, Shinichi Yoshida, Takuji Hosoi, Takayoshi Shimura, Kenji Shiraishi, Yasuo Nara, Keisaku Yamada, Heiji Watanabe

APPLIED PHYSICS LETTERS　94　(12)　122905-122905　2009/03

DOI： 10.1063/1.3103314 　

ISSN： 0003-6951

eISSN： 1077-3118
Theoretical study of the time-dependent phenomenon of photon-assisted tunneling through a charged quantum dot Peer-reviewed

Masakazu Muraguchi, Kenji Shiraishi, Takuma Okunishi, Kyozaburo Takeda

JOURNAL OF PHYSICS-CONDENSED MATTER　21　(6)　064230-064230　2009/02

DOI： 10.1088/0953-8984/21/6/064230 　

ISSN： 0953-8984

eISSN： 1361-648X
Charged defects reduction in gate insulator with multivalent materials

M. Kouda, N. Umezawa, K. Kakushima, P. Ahmet, K. Shiraishi, T. Chikyow, K. Yamada, H. Iwai

Digest of Technical Papers - Symposium on VLSI Technology　200-201　2009

ISSN： 0743-1562
1SP7-07 First principles studies on the proton transfer mechanism in cytochrome /c/ oxidase(1SP7 Elucidation of Protein Functions at the Atomic Level with X-ray structural, Vibrational spectroscopic, Molecular biological and Theoretical analyses,The 47th Annual Meeting of the Biophysical Society of Japan)

Shiraishi Kenji, Kamiya Katsumasa, Tateno Masaru, Boero Mauro, Oshiyama Atsushi

Seibutsu Butsuri　49　S9　2009
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.49.S9_5 　
Theoretical studies of coupled quantum dot system with a two-dimensional electron gas in the magnetic fields Peer-reviewed

Y. Takada, M. Muraguchi, S. Nomura, K. Shiraishi

Journal of Physics: Conference Series　150　(2)　2009
Publisher: Institute of Physics Publishing
DOI： 10.1088/1742-6596/150/2/022083 　

ISSN： 1742-6596 1742-6588
Theoretical study of the electron dynamics of a quantum wire coupled with the quantum dots Peer-reviewed

M. Muraguchi, Y. Takada, S. Nomura, K. Shiraishi

Journal of Physics: Conference Series　150　(2)　2009
Publisher: Institute of Physics Publishing
DOI： 10.1088/1742-6596/150/2/022061 　

ISSN： 1742-6596 1742-6588
Reversible and irreversible degradation attributing to oxygen vacancy in HfSiON gate films during electrical stress application Peer-reviewed

Ryu Hasunuma, Chihiro Tamura, Tsuyoshi Nomura, Yuuki Kikuchi, Kenji Ohmori, Motoyuki Sato, Akira Uedono, Toyohiro Chikyow, Kenji Shiraishi, Keisaku Yamada, Kikuo Yamabe

Technical Digest - International Electron Devices Meeting, IEDM　6.4.4　2009

DOI： 10.1109/IEDM.2009.5424405 　

ISSN： 0163-1918
Atomistic guiding principles for MONOS-type memories with high program/erase cycle endurance Peer-reviewed

K. Yamaguchi, A. Otake, K. Kobayashi, K. Shiraishi

Technical Digest - International Electron Devices Meeting, IEDM　11.5.4　2009

DOI： 10.1109/IEDM.2009.5424371 　

ISSN： 0163-1918
Negatively charged deep level defects generated by yttrium and lanthanum incorporation into HfO2 for Vth adjustment, and the impact on TDDB, PBTI and 1/f noise Peer-reviewed

Motoyuki Sato, Satoshi Kamiyama, Yoshihiro Sugita, Takeo Matsuki, Tetsu Morooka, Takayuki Suzuki, Kenji Shiraishi, Kikuo Yamabe, Kenji Ohmori, Keisaku Yamada, Jiro Yugami, Kazuto Ikeda, Yuzuru Ohji

Technical Digest - International Electron Devices Meeting, IEDM　6.2.4　2009

DOI： 10.1109/IEDM.2009.5424407 　

ISSN： 0163-1918
Physics of nano-interfaces and nano-structures for future Si nano-devices Peer-reviewed

K. Shiraishi

ECS Transactions　25　(7)　479-486　2009

DOI： 10.1149/1.3203986 　

ISSN： 1938-5862 1938-6737
Electronic structure analysis of silicon nanowires for high conductivity in n- and p-channel nanowire-FET Peer-reviewed

Yeonghun Lee, Takahiro Nagata, Kuniyuki Kakushima, Kenji Shiraishi, Hiroshi Iwai

ECS Transactions　16　(40)　1-5　2009

DOI： 10.1149/1.3108347 　

ISSN： 1938-5862 1938-6737
Reversible and Irreversible Degradation Attributing to Oxygen Vacancy in HfSiON Gate Films during Electrical Stress Application Peer-reviewed

Ryu Hasunuma, Chihiro Tamura, Tsuyoshi Nomura, Yuuki Kikuchi, Kenji Ohmori, Motoyuki Sato, Akira Uedono, Toyohiro Chikyow, Kenji Shiraishi, Keisaku Yamada, Kikuo Yamabe

2009 IEEE INTERNATIONAL ELECTRON DEVICES MEETING　119-+　2009

ISSN： 2380-9248
Theoretical Study on Electron Dynamics for a Two-Dimensional Electron Gas Coupled with a Quantum Dot Peer-reviewed

Masakazu Muraguchi, Yukihiro Takada, Shintaro Nomura, Kenji Shiraishi

PHYSICS OF SEMICONDUCTORS　1199　217-218　2009

ISSN： 0094-243X
Negatively Charged Deep Level Defects Generated by Yttrium and Lanthanum Incorporation into HfO2 for V-th adjustment, and the Impact on TDDB, PBTI and 1/f noise Peer-reviewed

Motoyuki Sato, Satoshi Kamiyama, Yoshihiro Sugita, Takeo Matsuki, Tetsu Morooka, Takayuki Suzuki, Kenji Shiraishi, Kikuo Yamabe, Kenji Ohmori, Keisaku Yamada, Jiro Yugami, Kazuto Ikeda, Yuzuru Ohji

2009 IEEE INTERNATIONAL ELECTRON DEVICES MEETING　111-+　2009

ISSN： 2380-9248
Guiding Principles toward Future Gate Stacks Given by the Construction of New Physical Concepts Peer-reviewed

Kenji Shiraishi

2009 SYMPOSIUM ON VLSI TECHNOLOGY, DIGEST OF TECHNICAL PAPERS　196-197　2009
TUNABLE INTERACTION BETWEEN THE TWO-DIMENSIONAL ELECTRON GAS AND AN ISOLATED LEVEL BY THE MAGNETIC FIELD. Peer-reviewed

Yukihiro Takada, Masakazu Muraguchi, Shintaro Nomura, Kenji Shiraishi

PHYSICS OF SEMICONDUCTORS　1199　207-208　2009

ISSN： 0094-243X
Physics of Nano-contact Between Si Quantum Dots and Inversion Layer Peer-reviewed

Y. Sakurai, S. Nomura, Y. Takada, J. Iwata, K. Shiraishi, M. Muraguchi, T. Endoh, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki

ULSI PROCESS INTEGRATION 6　25　(7)　463-469　2009

DOI： 10.1149/1.3203984 　

ISSN： 1938-5862
Temperature dependence of capacitance of Si quantum dot floating gate MOS capacitor Peer-reviewed

Y. Sakurai, S. Nomura, K. Shiraishi, M. Ikeda, K. Makihara, S. Miyazaki

25TH INTERNATIONAL CONFERENCE ON LOW TEMPERATURE PHYSICS (LT25), PART 2　150　(2)　022071/1-022071/4-022071　2009

DOI： 10.1088/1742-6596/150/2/022071 　

ISSN： 1742-6588

eISSN： 1742-6596
Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study Peer-reviewed

Naoto Umezawa, Motoyuki Sato, Kenji Shiraishi

APPLIED PHYSICS LETTERS　93　(22)　223104-223104　2008/12

DOI： 10.1063/1.3040306 　

ISSN： 0003-6951

eISSN： 1077-3118
High-K gate dielectrics Peer-reviewed

Hei Wong, Kenji Shiraishi, Kuniyuki Kakushima, Hiroshi Iwai

Electronic Device Architectures for the Nano-CMOS Era: From Ultimate CMOS Scaling to Beyond CMOS Devices　105-140　2008/10/01
Publisher: Pan Stanford Publishing Pte. Ltd.
DOI： 10.4032/9789814241298 　
Theoretical Study of the Time-Dependent Phenomena on a Two-Dimensional Electron Gas Weakly Coupled with a Discrete Level Peer-reviewed

Masakazu Muraguchi, Yukihiro Takada, Shintaro Nomura, Kenji Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(10)　7807-7811　2008/10

DOI： 10.1143/JJAP.47.7807 　

ISSN： 0021-4922

eISSN： 1347-4065
Possible proton transfer mechanism through peptide groups in the H-pathway of the bovine cytochrome c oxidase Peer-reviewed

Katsumasa Kamiya, Mauro Boero, Masaru Tateno, Kenji Shiraishi, Atsushi Oshiyama

BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS　1777　S72-S72　2008/07

DOI： 10.1016/j.bbabio.2008.05.284 　

ISSN： 0005-2728
Quantum cascade multi-electron injection into Si-quantum-dot floating gates embedded in SiO(2) matrices Peer-reviewed

Yukihiro Takada, Masakazu Muraguchi, Kenji Shiraishi

APPLIED SURFACE SCIENCE　254　(19)　6199-6202　2008/07

DOI： 10.1016/j.apsusc.2008.02.189 　

ISSN： 0169-4332
Cathode Electron Injection Breakdown Model and Time Dependent Dielectric Breakdown Lifetime Prediction in High-k/Metal Gate Stack p-Type Metal-Oxide-Silicon Field Effect Transistors Peer-reviewed

Motoyuki Sato, Chihiro Tamura, Kikuo Yamabe, Kenji Shiraishi, Seiichi Miyazaki, Keisaku Yamada, Ryu Hasunuma, Takayuki Aoyama, Yasuo Nara, Yuzuru Ohji

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(5)　3326-3331　2008/05

DOI： 10.1143/JJAP.47.3326 　

ISSN： 0021-4922

eISSN： 1347-4065
Chemical controllability of charge states of nitrogen-related defects in HfOx Ny: First-principles calculations Peer-reviewed

N. Umezawa, K. Shiraishi, Y. Akasaka, A. Oshiyama, S. Inumiya, S. Miyazaki, K. Ohmori, T. Chikyow, T. Ohno, K. Yamabe, Y. Nara, K. Yamada

Physical Review B - Condensed Matter and Materials Physics　77　(16)　2008/04/25
Publisher: American Physical Society (APS)
DOI： 10.1103/PhysRevB.77.165130 　

ISSN： 1098-0121 1550-235X

eISSN： 1550-235X
Comprehensive analysis of positive and negative bias temperature instabilities in high-k/metal gate stack metal-oxide-silicon field effect transistors with equivalent oxide thickness scaling to sub-1 nm Peer-reviewed

Motoyuki Sato, Kikuo Yamabe, Kenji Shiraishi, Seiichi Miyazaki, Keisaku Yamada, Chihiro Tamura, Ryu Hasunuma, Seiji Inumiya, Takayuki Aoyama, Yasuo Nara, Yuzuru Ohji

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(4)　2354-2359　2008/04

DOI： 10.1143/JJAP.47.2354 　

ISSN： 0021-4922

eISSN： 1347-4065
Large-scale density-functional calculations on silicon divacancies Peer-reviewed

Jun-ichi Iwata, Kenji Shiraishi, Atsushi Oshiyama

PHYSICAL REVIEW B　77　(11)　2008/03

DOI： 10.1103/PhysRevB.77.115208 　

ISSN： 1098-0121

eISSN： 1550-235X
Theoretical Analyses on Growth Conditions of Cubic GaN(<Special Issue> Stable or Metastable: Zinc Blende and Wurtzite Structures)

Kangawa Yoshihiro, Akiyama Toru, Ito Tomonori, Shiraishi Kenji, Kakimoto Koichi

Journal of the Japanese Association for Crystal Growth　34　(4)　213-217　2008
Publisher: The Japanese Association for Crystal Growth
DOI： 10.19009/jjacg.34.4_213 　

ISSN： 0385-6275

More details Close

We investigated the growth conditions of cubic GaN (c-GaN) by ab initio based approach which incorporates free energy of vapor phase. It is known that a c-GaN is a meta-stable phase and wurtzite GaN (h-GaN), which is a stable phase of GaN, is easily incorporated in the c-GaN crystal during growth. h-GaN is formed in the area grown on {111} facet plane. In the present study, therefore, we studied the growth conditions of {111} facet formation in order to clarify the conditions of h-GaN incorporation. The results suggest that we can suppress the {111} facet formation, i.e., h-GaN mixing, by controlling the growth conditions such as temperature and gallium beam equivalent pressure.
2P-065 Theoretical proposal of a new pKa concept applicable in protein environment by the first principles calculations(The 46th Annual Meeting of the Biophysical Society of Japan)

Tanaka Tomonori, Kamiya Katsumasa, Shigeta Yasuteru, Shiraishi Kenji

Seibutsu Butsuri　48　S85　2008
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.48.S85_2 　
Impact of additional factors in threshold voltage variability of metal/high-k gate stacks and its reduction by controlling crystalline structure and grain size in the metal gates Peer-reviewed

K. Ohmori, T. Matsuki, D. Ishikawa, T. Morooka, T. Aminaka, Y. Sugita, T. Chikyow, K. Shiraishi, Y. Nara, K. Yamada

Technical Digest - International Electron Devices Meeting, IEDM　2008

DOI： 10.1109/IEDM.2008.4796707 　

ISSN： 0163-1918
Effect of annealing on electronic characteristics of HfSiON films fabricated by Damascene gate process Peer-reviewed

K. Yamabe, K. Murata, T. Hayashi, T. Tamura, M. Sato, A. Uedono, K. Shiraishi, N. Umezawa, T. Chikyow, H. Watanabe, Y. Nara, Y. Ohji, S. Miyazaki, K. Yamada, R. Hasunuma

ECS Transactions　16　(5)　521-526　2008

DOI： 10.1149/1.2981633 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Theoretical investigations on metal/high-k interfaces Peer-reviewed

K. Shiraishi, T. Nakayama, S. Miyazaki, A. Ohta, Y. Akasaka, H. Watanabe, Y. Nara, K. Yamada

International Conference on Solid-State and Integrated Circuits Technology Proceedings, ICSICT　1256-1259　2008

DOI： 10.1109/ICSICT.2008.4734779 　
Theoretical investigation of metal/dielectric interfaces-breakdown of schottky barrier limits Peer-reviewed

Kenji Shiraishi, Takashi Nakayama, Takashi Nakaoka, Akio Ohta, Seiichi Miyazaki

ECS Transactions　13　(2)　21-27　2008

DOI： 10.1149/1.2908612 　

ISSN： 1938-5862 1938-6737
Relation between solubility of silicon in High-k oxides and the effect of fermi level pinning Peer-reviewed

N. Umezawa, K. Shiraishi, K. Kakushima, H. Iwai, K. Ohmori, K. Yamada, T. Chikyow

ECS Transactions　13　(2)　15-20　2008

DOI： 10.1149/1.2908611 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Control of crystalline microstructures in metal gate electrodes for nano CMOS devices Peer-reviewed

K. Ohmori, T. Chikyow, T. Hosoi, H. Watanabe, K. Nakajima, T. Adachi, A. Ishikawa, Y. Sugita, Y. Nara, Y. Ohji, K. Shiraishi, K. Yamabe

ECS Transactions　13　(2)　201-207　2008

DOI： 10.1149/1.2908633 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Photoemission study of Metal/HfSiON gate stack Peer-reviewed

S. Miyazaki, H. Yoshinaga, A. Ohta, Y. Akasaka, K. Shiraishi, K. Yamada, S. Inumiya, M. Kadoshima, Y. Nara

ECS Transactions　13　(2)　67-73　2008

DOI： 10.1149/1.2908618 　

ISSN： 1938-5862 1938-6737
Physical understanding of the reliability improvement of dual high-k CMOSFETs with the fifth element incorporation into HfSiON gate dielectrics Peer-reviewed

M. Sato, N. Umezawa, N. Mise, S. Kamiyama, M. Kadoshima, T. Morooka, T. Adachi, Chikyow, K. Yamabe, K. Shiraishi, S. Miyazaki, A. Uedono, K. Yamada, T. Aoyama, T. Eimori, Y. Nara, Y. Ohji

Digest of Technical Papers - Symposium on VLSI Technology　66-67　2008

DOI： 10.1109/VLSIT.2008.4588566 　

ISSN： 0743-1562
Improved FET characteristics by laminate design optimization of metal gates - Guidelines for optimizing metal gate stack structure Peer-reviewed

M. Kadoshima, T. Matsuki, N. Mise, M. Sato, M. Hayashi, T. Aminaka, E. Kurosawa, M. Kitajima, S. Miyazaki, K. Shiraishi, T. Chikyo, K. Yamada, T. Aoyama, Y. Nara, Y. Ohji

Digest of Technical Papers - Symposium on VLSI Technology　48-49　2008

DOI： 10.1109/VLSIT.2008.4588559 　

ISSN： 0743-1562
Fabrication process controlled pre-existing and charge - Discharge effect of hole traps in NBTI of high-k / metal gate PMOSFET Peer-reviewed

M. Sato, C. Tamura, K. Yamabe, K. Shiraishi, K. Yamada, R. Hasunuma, T. Aoyama, Y. Nara, Y. Ohji

IEEE International Reliability Physics Symposium Proceedings　655-656　2008

DOI： 10.1109/RELPHY.2008.4558973 　

ISSN： 1541-7026
A new insight into the dynamic fluctuation mechanism of stress-induced leakage current Peer-reviewed

T. Ishida, N. Tega, Y. Mori, H. Miki, T. Mine, H. Kume, K. Torii, M. Muraguchi, Y. Takada, K. Shiraishi, R. Yamada

IEEE International Reliability Physics Symposium Proceedings　604-609　2008

DOI： 10.1109/RELPHY.2008.4558953 　

ISSN： 1541-7026
Electronic structure study of local dielectric properties of lanthanoid oxide clusters Peer-reviewed

Kentaro Doi, Yutaka Mikazuki, Shinya Sugino, Tatsuki Doi, Pawel Szarek, Masato Senami, Kenji Shiraishi, Hiroshi Iwai, Naoto Umezawa, Toyohiro Chikyo, Keisaku Yamada, Akitomo Tachibana

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(1)　205-211　2008/01

DOI： 10.1143/JJAP.47.205 　

ISSN： 0021-4922

eISSN： 1347-4065
Cathode electron injection breakdown model and work function dependent TDDB lifetime for high-k/metal gate stack pMOSFETs Peer-reviewed

Motoyuki Sato, Kikuo Yamabe, Kenji Shiraishi, Seiichi Miyazaki, Keisaku Yamada, Ryu Hasunuma, Takayuki Aoyama, Yasuo Nara, Yuzuru Ohji

2008 IEEE INTERNATIONAL RELIABILITY PHYSICS SYMPOSIUM PROCEEDINGS - 46TH ANNUAL　335-+　2008

ISSN： 1541-7026
Ge vacancies at Ge/Si interfaces: Stress-enhanced pairing distortion Peer-reviewed

Kentaro Takai, Kenji Shiraishi, Atsushi Oshiyama

PHYSICAL REVIEW B　77　(4)　2008/01

DOI： 10.1103/PhysRevB.77.045308 　

ISSN： 1098-0121

eISSN： 1550-235X
The Generation of Acceptor Levels in Ge By the Uniaxial Strain -A Theoretical Approach Peer-reviewed

Kentro Takai, Kenji Shiraishi, Atsushi Oshiyama

SIGE, GE, AND RELATED COMPOUNDS 3: MATERIALS, PROCESSING, AND DEVICES　16　(10)　261-+　2008

DOI： 10.1149/1.2986780 　

ISSN： 1938-5862
Fundamental Aspects of Effective Work Function Instability of Metal/Hf-based High-k Gate Stacks Peer-reviewed

Heiji Watanabe, Shinichi Yoshida, Yuki Kita, Takuji Hosoi, Takayoshi Shimura, Kenji Shiraishi, Yasuo Nara, Keisaku Yamada

PHYSICS AND TECHNOLOGY OF HIGH-K GATE DIELECTRICS 6　16　(5)　27-+　2008

DOI： 10.1149/1.2981585 　

ISSN： 1938-5862

eISSN： 1938-6737
Quantum effects in a double-walled carbon nanotube capacitor Peer-reviewed

Kazuyuki Uchida, Susumu Okada, Kenji Shiraishi, Atsushi Oshiyama

Physical Review B　76　(15)　155436-155436　2007/10/30
Publisher: American Physical Society (APS)
DOI： 10.1103/physrevb.76.155436 　

ISSN： 1098-0121

eISSN： 1550-235X
Quantum effects in a double-walled carbon nanotube capacitor Peer-reviewed

Kazuyuki Uchida, Susumu Okada, Kenji Shiraishi, Atsushi Oshiyama

PHYSICAL REVIEW B　76　(15)　2007/10

DOI： 10.1103/PhysRevB.76.155436 　

ISSN： 2469-9950

eISSN： 2469-9969
Ab initio-based approach to initial growth process of cubic gallium nitride

Reports of Research Institute for Applied Mechanics,Kyushu University　(133)　135-138　2007/09
Publisher:
DOI： 10.15017/26841 　

ISSN： 1345-5664
First-principles molecular dynamics study of proton transfer mechanism in bovine cytochrome c oxidase Peer-reviewed

Katsumasa Kamiya, Mauro Boero, Masaru Tateno, Kenji Shiraishi, Atsushi Oshiyama

JOURNAL OF PHYSICS-CONDENSED MATTER　19　(36)　2007/09

DOI： 10.1088/0953-8984/19/36/365220 　

ISSN： 0953-8984

eISSN： 1361-648X
Quantum effects in a cylindrical carbon-nanotube capacitor Peer-reviewed

Kazuyuki Uchida, Susumu Okada, Kenji Shiraishi, Atsushi Oshiyama

JOURNAL OF PHYSICS-CONDENSED MATTER　19　(36)　2007/09

DOI： 10.1088/0953-8984/19/36/365218 　

ISSN： 0953-8984

eISSN： 1361-648X
Possible mechanism of proton transfer through peptide groups in the H-pathway of the bovine cytochrome c oxidase Peer-reviewed

Katsumasa Kamiya, Mauro Boero, Masaru Tateno, Kenji Shiraishi, Atsushi Oshiyama

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　129　(31)　9663-9673　2007/08

DOI： 10.1021/ja070464y 　

ISSN： 0002-7863

eISSN： 1520-5126
Hafnium 4f core-level shifts caused by nitrogen incorporation in Hf-based high-k gate dielectrics Peer-reviewed

Naoto Umezawa, Kenji Shiraishi, Seiichi Miyazaki, Takahisa Ohno, Toyohiro Chikyow, Keisaku Yamada, Yasuo Nara

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(6A)　3507-3509　2007/06

DOI： 10.1143/JJAP.46.3507 　

ISSN： 0021-4922
Role of nitrogen atoms in reduction of electron charge traps in Hf-based high-κ dielectrics Peer-reviewed

Naoto Umezawa, K. Shiraishi, K. Torii, M. Boero, T. Chikyow, H. Watanabe, K. Yamabe, T. Ohno, K. Yamada, Y. Nara

IEEE Electron Device Letters　28　(5)　363-365　2007/05
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
DOI： 10.1109/LED.2007.894655 　

ISSN： 0741-3106
Physical origin of stress-induced leakage currents in ultra-thin silicon dioxide films Peer-reviewed

Tetsuo Endoh, Kazuyuki Hirose, Kenji Shiraishi

IEICE TRANSACTIONS ON ELECTRONICS　E90C　(5)　955-961　2007/05

DOI： 10.1093/ietele/e90-c.5.955 　

ISSN： 0916-8524

eISSN： 1745-1353
Characterization of metal/high-k structures using monoenergetic positron beams Peer-reviewed

Akira Uedono, Tatsuya Naito, Takashi Otsuka, Kenichi Ito, Kenji Shiraishi, Kikuo Yamabe, Seiichi Miyazaki, Heiji Watanabe, Naoto Umezawa, Toyohiro Chikyow, Toshiyuki Ohdaira, Ryoichi Suzuki, Yasushi Akasaka, Satoshi Kamiyama, Yasuo Nara, Keisaku Yamada

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(5B)　3214-3218　2007/05

DOI： 10.1143/JJAP.46.3214 　

ISSN： 0021-4922
Ab initio-based approach on initial growth kinetics of GaN on GaN (0 0 1) Peer-reviewed

Y. Kangawa, Y. Matsuo, T. Akiyama, T. Ito, K. Shiraishi, K. Kakimoto

Journal of Crystal Growth　301-302　(SPEC. ISS.)　75-78　2007/04
Publisher: Elsevier BV
DOI： 10.1016/j.jcrysgro.2006.11.110 　

ISSN： 0022-0248
Guiding principle of energy level controllability of silicon dangling bonds in HfSiON Peer-reviewed

Naoto Umezawa, Kenji Shiraishi, Seiichi Miyazaki, Akira Uedono, Yasushi Akasaka, Seiji Inumiya, Ryu Hasunuma, Kikuo Yamabe, Hiroyoshi Momida, Takahisa Ohno, Kenji Ohmori, Toyohiro Chikyow, Yasuo Nara, Keisaku Yamada

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　1891-1894　2007/04

DOI： 10.1143/JJAP.46.1891 　

ISSN： 0021-4922
Theoretical approach to initial growth kinetics of GaN on GaN(0 0 1) Peer-reviewed

Y. Kangawa, Y. Matsuo, T. Akiyama, T. Ito, K. Shiraishi, K. Kakimoto

Journal of Crystal Growth　300　(1)　62-65　2007/03/01

DOI： 10.1016/j.jcrysgro.2006.10.203 　

ISSN： 0022-0248
Isotopic labeling study of the oxygen diffusion in HfO2/SiO2/Si Peer-reviewed

Ming Zhao, Kaoru Nakajima, Motofumi Suzuki, Kenji Kimura, Masashi Uematsu, Kazuyoshi Torii, Satoshi Kamiyama, Yasuo Nara, Heiji Watanabe, Kenji Shiraishi, Toyohiro Chikyow, Keisaku Yamada

APPLIED PHYSICS LETTERS　90　(13)　133510-133510　2007/03

DOI： 10.1063/1.2717539 　

ISSN： 0003-6951

eISSN： 1077-3118
Practical dual-metal-gate dual-high-k CMOS integration technology for hp 32 nm LSTP utilizing process-friendly TiAlN metal gate Peer-reviewed

M. Kadoshima, T. Matsuki, M. Sato, T. Aminaka, E. Kurosawa, A. Ohta, H. Yoshinaga, S. Miyazaki, K. Shiraishi, K. Yamabe, K. Yamada, T. Aoyama, Y. Nara, Y. Ohji

Technical Digest - International Electron Devices Meeting, IEDM　531-534　2007

DOI： 10.1109/IEDM.2007.4418992 　

ISSN： 0163-1918
Study of high-k gate dielectrics by means of positron annihilation Peer-reviewed

A. Uedon, T. Naito, T. Otsuka, K. Ito, K. Shiraishi, K. Yamabe, S. Miyazaki, H. Watanabe, N. Umezawa, A. Hamid, T. Chikyow, T. Ohdaira, R. Suzuki, S. Ishibashi, S. Inumiya, S. Kamiyama, Y. Akasaka, Y. Nara, K. Yamada

Physica Status Solidi (C) Current Topics in Solid State Physics　4　(10)　3599-3604　2007

DOI： 10.1002/pssc.200675762 　

ISSN： 1862-6351
Interface properties of Hf-based high-k gate dielectrics -O vacancies and interface reaction Peer-reviewed

Kenji Shiraishi

Proceedings of the 14th International Workshop on the Physics of Semiconductor Devices, IWPSD　37-40　2007

DOI： 10.1109/IWPSD.2007.4472450 　
Wide controllability of flatband voltage by tuning crystalline microstructures in metal gate electrodes Peer-reviewed

K. Ohmori, T. Chikyow, T. Hosoi, H. Watanabe, K. Nakajima, T. Adachi, A. Ishikawa, Y. Sugita, Y. Nara, Y. Ohji, K. Shiraishi, K. Yamabe, K. Yamada

Technical Digest - International Electron Devices Meeting, IEDM　345-348　2007

DOI： 10.1109/IEDM.2007.4418942 　

ISSN： 0163-1918
Fermi-level pinning position modulation by Al-containing metal gate for cost-effective dual-metal/dual-high-k CMOS Peer-reviewed

M. Kadoshima, Y. Sugita, K. Shiraishi, H. Watanabe, A. Ohta, S. Miyazaki, K. Nakajima, T. Chikyow, K. Yamada, T. Aminaka, E. Kurosawa, T. Matsuki, T. Aoyama, Y. Nara, Y. Ohji

Digest of Technical Papers - Symposium on VLSI Technology　66-67　2007

DOI： 10.1109/VLSIT.2007.4339729 　

ISSN： 0743-1562
Improvement in fermi-level pinning of p-MOS metal gate electrodes on HfSiON by employing Ru gate electrodes Peer-reviewed

M. Kadoshima, Y. Sugita, K. Shiraishi, H. Watanabe, A. Ohta, S. Miyazaki, K. Nakajima, T. Chikyow, K. Yamada, T. Aminaka, E. Kurosawa, T. Matsuki, T. Aoyama, Y. Nara, Y. Ohji

ECS Transactions　11　(4)　169-180　2007

DOI： 10.1149/1.2779558 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Tight distribution of dielectric characteristics of HfSiON in metal gate devices Peer-reviewed

R. Hasunuma, T. Naito, C. Tamura, A. Uedono, K. Shiraishi, N. Umezawa, T. Chikyow, S. Inumiya, M. Sato, Y. Tamura, H. Watanabe, Y. Nara, Y. Ohji, S. Miyazaki, K. Yamada, K. Yamabe

ECS Transactions　11　(4)　3-11　2007

DOI： 10.1149/1.2779543 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Theoretical studies on fermi level pining of Hf-based high-k gate stacks based on thermodynamics Peer-reviewed

K. Shiraishi, Y. Akasaka, G. Nakamura, M. Kadoshima, H. Watanabe, A. Ohta, S. Miyazaki, K. Ohmori, T. Chikyow, K. Yamabe, Y. Nara, Y. Ohji, K. Yamada

ECS Transactions　11　(4)　125-133　2007

DOI： 10.1149/1.2779554 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Interface reaction of high-k gate stack structures observed by high-resolution RBS Peer-reviewed

Zhao Ming, Kaoru Nakajima, Motofumi Suzuki, Kenji Kimura, Masashi Uematsu, Kazuyoshi Torii, Satoshi Kamiyama, Yasuo Nara, Heiji Watanabe, Kenji Shiraishi, Toyohiro Chikyow, Keisaku Yamada

ECS Transactions　11　(4)　103-115　2007

DOI： 10.1149/1.2779552 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Vacancy-type defects in MOSFETs with high-k gate dielectrics probed by monoenergetic positron beams Peer-reviewed

A. Uedono, R. Hasunuma, K. Shiraishi, K. Yamabe, S. Inumiya, Y. Akasaka, S. Kamiyama, T. Matsuki, T. Aoyama, Y. Nara, S. Miyazaki, H. Watanabe, N. Umezawa, T. Chikyow, S. Ishibashi, T. Ohdaira, R. Suzuki, K. Yamada

ECS Transactions　11　(4)　81-90　2007

DOI： 10.1149/1.2779550 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Role of the ionicity in defect formation in Hf-based dielectrics Peer-reviewed

N. Umezawa, K. Shiraishi, S. Miyazaki, A. Uedono, Y. Akasaka, S. Inumiya, A. Oshiyama, R. Hasunuma, K. Yamabe, H. Momida, T. Ohno, K. Ohmori, T. Chikyow, Y. Nara, K. Yamada

ECS Transactions　11　(4)　199-211　2007

DOI： 10.1149/1.2779561 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Microscopic understanding of PBTI and NBTI mechanisms in high-k / metal gate stacks Peer-reviewed

Motoyuki Sato, Kikuo Yamabe, Kenji Shiraishi, Seiichi Miyazaki, Keisaku Yamada, Chihiro Tamura, Ryu Hasunuma, Seiji Inumiya, Takayuki Aoyama, Yasuo Nara, Yuzuru Ohji

ECS Transactions　11　(4)　615-627　2007

DOI： 10.1149/1.2779596 　

ISSN： 1938-5862 1938-6737
Theory of fermi level pinning of high-k dielectrics Peer-reviewed

Kenji Shiraishi, Yasushi Akasaka, Naoto Umezawa, Yasuo Nara, Keisaku Yamada, Hideki Takeuchi, Heiji Watanabe, Toyohiro Chikyow, Tsu-Jae King Liu

International Conference on Simulation of Semiconductor Processes and Devices, SISPAD　306-313　2007

DOI： 10.1109/SISPAD.2006.282897 　
Theoretical studies on metal/high-k gate stacks Peer-reviewed

Kenji Shiraishi, Yasushi Akasaka, Genji Nakamura, Takashi Nakayama, Seiichi Miyazaki, Heiji Watanabe, Akio Ohta, Kenji Ohmori, Toyohiro Chikyow, Yasuo Nara, Kikuo Yamabe, Keisaku Yamada

ECS Transactions　6　(1)　191-204　2007

DOI： 10.1149/1.2727402 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Oxidation process of HfO 2/SiO 2/Si structures observed by high-resolution RBS Peer-reviewed

Ming Zhao, Kaoru Nakajima, Motofumi Suzuki, Kenji Kimura, Masashi Uematsu, Kazuyoshi Torii, Satoshi Kamiyama, Yasuo Nara, Heiji Watanabe, Kenji Shiraishi, Toyohiro Chikyow, Keisaku Yamada

ICSICT-2006: 2006 8th International Conference on Solid-State and Integrated Circuit Technology, Proceedings　392-396　2007

DOI： 10.1109/ICSICT.2006.306260 　
Role of oxygen states in high-K gate stack engineering Peer-reviewed

Hideki Takeuchi, Kenji Shiraishi, Tsu-Jae King Liu

ICSICT-2006: 2006 8th International Conference on Solid-State and Integrated Circuit Technology, Proceedings　388-391　2007

DOI： 10.1109/ICSICT.2006.306259 　
Controllability of flatband voltage in high-k gate stack structures - Remarkable advantages of la2O3 over HfO2 Peer-reviewed

K. Ohmori, P. Ahmet, K. Shiraishi, K. Yamabe, H. Watanabe, Y. Akasaka, N. Umezawa, K. Nakajima, M. Yoshitake, T. Nakayama, K. S. Chang, K. Kakushima, Y. Nara, M. L. Green, H. Iwai, K. Yamada, T. Chikyow

ICSICT-2006: 2006 8th International Conference on Solid-State and Integrated Circuit Technology, Proceedings　376-379　2007

DOI： 10.1109/ICSICT.2006.306256 　
Physics of interfaces between gate electrodes and high-k dielectrics Peer-reviewed

K. Shiraishi, H. Takeuchi, Y. Akasaka, T. Nakayama, S. Miyazaki, T. Nakaoka, A. Ohta, H. Watanabe, N. Umezawa, K. Ohmori, P. Ahmet, K. Toii, T. Chikyow, Y. Nara, T.-J. King Liu, H. Iwai, K. Yamada

ICSICT-2006: 2006 8th International Conference on Solid-State and Integrated Circuit Technology, Proceedings　384-387　2007

DOI： 10.1109/ICSICT.2006.306258 　
Suppression of oxygen vacancy formation in Hf-based high- k dielectrics by lanthanum incorporation Peer-reviewed

N. Umezawa, K. Shiraishi, S. Sugino, A. Tachibana, K. Ohmori, K. Kakushima, H. Iwai, T. Chikyow, T. Ohno, Y. Nara, K. Yamada

Applied Physics Letters　91　(13)　132904-132904　2007
Publisher: AIP Publishing
DOI： 10.1063/1.2789392 　

ISSN： 0003-6951

eISSN： 1077-3118
Influences of annealing in reducing and oxidizing ambients on flatband voltage properties of HfO2 gate stack structures Peer-reviewed

K. Ohmori, P. Ahmet, M. Yoshitake, T. Chikyow, K. Shiraishi, K. Yamabe, H. Watanabe, Y. Akasaka, Y. Nara, K. S. Chang, M. L. Green, K. Yamada

Journal of Applied Physics　101　(8)　084118-084118　2007
Publisher: AIP Publishing
DOI： 10.1063/1.2721384 　

ISSN： 0021-8979

eISSN： 1089-7550
Modified oxygen vacancy induced fermi level pinning model extendable to P-metal pinning Peer-reviewed

Yasushi Akasaka, Genji Nakamura, Kenji Shiraishi, Naoto Umezawa, Kikuo Yamabe, Osamu Ogawa, Myoungbum Lee, Toshio Amiaka, Tooru Kasuya, Heiji Watanabe, Toyohiro Chikyow, Fumio Ootsuka, Yasuo Nara, Kunio Nakamura

Japanese Journal of Applied Physics, Part 2: Letters　45　(46-50)　L1289-L1292　2006/12

DOI： 10.1143/JJAP.45.L1289 　

ISSN： 0021-4922 1347-4065

eISSN： 1347-4065
01aB11 Theoretical investigation of initial growth process of GaN on GaN(001)(NCCG-36)

Journal of the Japanese Association of Crystal Growth　33　(4)　207-207　2006/11/01
Publisher: The Japanese Association for Crystal Growth (JACG)
DOI： 10.19009/jjacg.33.4_207 　

ISSN： 0385-6275

More details Close

We carried out theoretical analyses based on the ab initio calculations incorporates free energy of vapor phase in order to find the initial growth process of cubic GaN in GaN(001)-(4x1). The results suggest that N attached structure appears at the initial growth stage, and then Ga adsorbs on the N attached GaN(001)-(4x1) surface. Considering these process, we performed Monte Carlo simulations. The results imply that maximum point of Ga coverage after 1/32 monolayer supply shifted toward Ga-rich condition from V/III=1.0.
Theoretical study on atomic structures of thermally grown silicon oxide/silicon interfaces Peer-reviewed

Hiroyuki Kageshima, Masashi Uematsu, Kazuto Akagi, Shinji Tsuneyuki, Toru Akiyama, Kenji Shiraishi

e-Journal of Surface Science and Nanotechnology　4　584-587　2006/08/10

DOI： 10.1380/ejssnt.2006.584 　

ISSN： 1348-0391

eISSN： 1348-0391
Observation of Si emission during thermal oxidation of Si(0 0 1) with high-resolution RBS Peer-reviewed

S. Hosoi, K. Nakajima, M. Suzuki, K. Kimura, Y. Shimizu, S. Fukatsu, K. M. Itoh, M. Uematsu, H. Kageshima, K. Shiraishi

Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms　249　(1-2)　390-393　2006/08

DOI： 10.1016/j.nimb.2006.04.036 　

ISSN： 0168-583X
New theory of effective work functions at metal/high-k dielectric interfaces-application to metal/high-k HfO<inf>2</inf> and la<inf>2</inf>O <inf>3</inf> dielectric interfaces

Kenji Shiraishi, Takashi Nakayama, Yasushi Akasaka, Seiichi Miyazaki, Takashi Nakaoka, Kenji Ohmori, Parhat Ahmet, Kazuyoshi Torii, Heiji Watanabe, Toyohiro Chikyow, Yasuo Nara, Hiroshi Iwai, Keisaku Yamada

ECS Transactions　2　(1)　25-40　2006/07/03

ISSN： 1938-5862

eISSN： 1938-6737
Enhanced Si and B diffusion in semiconductor-grade SiO2 and the effect of strain on diffusion Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Shigeto Fukatsu, Kohei M. Itoh, Kenji Shiraishi, Minoru Otani, Atsushi Oshiyama

Thin Solid Films　508　(1-2)　270-275　2006/06/05
Publisher: Elsevier BV
DOI： 10.1016/j.tsf.2005.06.118 　

ISSN： 0040-6090
Oxygen-vacancy-induced threshold voltage shifts in Hf-related high-k gate stacks Peer-reviewed

Kenji Shiraishi, Keisaku Yamada, Kazuyoshi Torii, Yasushi Akasaka, Kiyomi Nakajima, Mitsuru Konno, Toyohiro Chikyow, Hiroshi Kitajima, Tsunetoshi Afikado, Yasuo Nara

THIN SOLID FILMS　508　(1-2)　305-310　2006/06

DOI： 10.1016/j.tsf.2005.08.409 　

ISSN： 0040-6090
Real-space density-functional calculations for Si divacancies with large size supercell models Peer-reviewed

J. I. Iwata, A. Oshiyama, K. Shiraishi

Physica B: Condensed Matter　376-377　(1)　196-199　2006/04/01
Publisher: Elsevier BV
DOI： 10.1016/j.physb.2005.12.052 　

ISSN： 0921-4526
Unique behavior of F-centers in high-k Hf-based oxides Peer-reviewed

N. Umezawa, K. Shiraishi, T. Ohno, M. Boero, H. Watanabe, T. Chikyow, K. Torii, K. Yamabe, K. Yamada, Y. Nara

Physica B: Condensed Matter　376-377　(1)　392-394　2006/04/01
Publisher: Elsevier BV
DOI： 10.1016/j.physb.2005.12.101 　

ISSN： 0921-4526
Mechanism of oxide deformation during silicon thermal oxidation Peer-reviewed

H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, K. Shiraishi

Physica B: Condensed Matter　376-377　(1)　407-410　2006/04/01
Publisher: Elsevier BV
DOI： 10.1016/j.physb.2005.12.105 　

ISSN： 0921-4526
Enol-to-keto tautomerism of peptide groups Peer-reviewed

Katsumasa Kamiya, Mauro Boero, Kenji Shiraishi, Atsushi Oshiyama

Journal of Physical Chemistry B　110　(9)　4443-4450　2006/03/09
Publisher: American Chemical Society
DOI： 10.1021/jp056250p 　

ISSN： 1520-6106

eISSN： 1520-5207
Characterization of HfSiON gate dielectrics using monoenergetic positron beams Peer-reviewed

A. Uedono, K. Ikeuchi, T. Otsuka, K. Shiraishi, K. Yamabe, S. Miyazaki, N. Umezawa, A. Hamid, T. Chikyow, T. Ohdaira, M. Muramatsu, R. Suzuki, S. Inumiya, S. Kamiyama, Y. Akasaka, Y. Nara, K. Yamada

Journal of Applied Physics　99　(5)　054507-054507　2006/03/01
Publisher: AIP Publishing
DOI： 10.1063/1.2178657 　

ISSN： 0021-8979

eISSN： 1089-7550
Transport mechanism of interfacial network forming atoms during silicon oxidation Peer-reviewed

Hiroyuki Kageshima, Masahi Uematsu, Kazuto Akagi, Shinji Tsuneyuki, Toru Akiyama, Kenji Shiraishi

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers　45　(2 A)　694-699　2006/02/08

DOI： 10.1143/JJAP.45.694 　

ISSN： 0021-4922
1P182 Theoretical Investigation into Proton Transfer Mechanism Involving Peptide Bonds(5. Heme protein,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Kamiya Katsumasa, Boero Mauro, Tateno Masaru, Shiraishi Kenji, Oshiyama Atsushi

Seibutsu Butsuri　46　(2)　S192　2006
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.46.S192_1 　
S1f1-7 Theoretical approaches for protein function(S1-f1: "Structural chemical studies on physiological functions of proteins",Symposia,Abstract,Meeting Program of EABS & BSJ 2006)

Shiraishi Kenji, Kamiya Katsumasa, Yamamoto Shuji, Boero Mauro, Tateno Masaru, Oshiyama Atsushi

Seibutsu Butsuri　46　(2)　S111　2006
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.46.S111_1 　
Extensive studies for effects of nitrogen incorporation into Hf-based high-k gate dielectrics

N. Umezawa, K. Shiraishi, H. Watanabe, K. Torii, Y. Akasaka, S. Inumiya, M. Boero, A. Uedono, S. Miyazaki, T. Ohno, T. Chikyow, K. Yamabe, Y. Nara, K. Yamada

ECS Transactions　2　(1)　63-78　2006

ISSN： 1938-5862

eISSN： 1938-6737
A novel remote reactive sink layer technique for the control of N and O concentrations in metal/high-k gate stacks

Y. Akasaka, K. Shiraishi, N. Umezawa, O. Ogawa, T. Kasuya, T. Chikyow, F. Ootsuka, Y. Nara, K. Nakamura

Digest of Technical Papers - Symposium on VLSI Technology　164-165　2006

ISSN： 0743-1562
An unfavorable effect of nitrogen incorporation on reduction in the oxygen vacancy formation energy in Hf-based high-k gate oxides Peer-reviewed

N. Umezawa, K. Shiraishi, Y. Akasaka, S. Inumiya, A. Uedono, S. Mlyazaki, T. Chikyow, T. Ohno, Y. Nara, K. Yamada

TRANSACTIONS OF THE MATERIALS RESEARCH SOCIETY OF JAPAN, VOL 31, NO 1　31　(1)　129-132　2006
New findings in nano-scale interface physics and their relations to nano-CMOS technologies Peer-reviewed

K. Shiraishi, Y. Akasaka, K. Torii, T. Nakayama, S. Miyazaki, T. Nakaoka, H. Watanabe, K. Ohmori, P. Ahmet, T. Chikyow, Y. Nara, K. Yamada

2006 International Workshop on Nano CMOS - Proceedings, IWNC　180-208　2006

DOI： 10.1109/IWNC.2006.4570992 　
Wide controllability of flatband voltage in la2O3 gate stack structures - Remarkable advantages of la2O3 over HfO2 - Peer-reviewed

K. Ohmori, P. Ahmet, K. Shiraishi, K. Yamabe, H. Watanabe, Y. Akasaka, N. Umezawa, K. Nakajima, M. Yoshitake, T. Nakayama, K. S. Chang, K. Kakushima, Y. Nara, M. L. Green, H. Iwai, K. Yamada, T. Chikyow

ECS Transactions　3　(3)　351-362　2006

DOI： 10.1149/1.2355726 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Physics of metal/high-k interfaces Peer-reviewed

Takashi Nakayama, Kenji Shiraishi, Seiichi Miyazaki, Yasushi Akasaka, Takashi Nakaoka, Kazuyoshi Torii, Akio Ohta, Parhat Ahmet, Kenji Ohmori, Naoto Umezawa, Heiji Watanabe, Toyohiro Chikyow, Yasuo Nara, Hiroshi Iwai, Keisaku Yamada

ECS Transactions　3　(3)　129-140　2006

DOI： 10.1149/1.2355705 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Introduction of defects into HfO2 gate dielectrics by metal-gate deposition studied using x-ray photoelectron spectroscopy and positron annihilation Peer-reviewed

A. Uedono, T. Naito, T. Otsuka, K. Shiraishi, K. Yamabe, S. Miyazaki, H. Watanabe, N. Umezawa, T. Chikyow, Y. Akasaka, S. Kamiyama, Y. Nara, K. Yamada

Journal of Applied Physics　100　(6)　064501-064501　2006
Publisher: AIP Publishing
DOI： 10.1063/1.2345618 　

ISSN： 0021-8979

eISSN： 1089-7550
Effects of nitrogen atom doping on dielectric constants of Hf-based gate oxides Peer-reviewed

Hiroyoshi Momida, Tomoyuki Hamada, Takenori Yamamoto, Tsuyoshi Uda, Naoto Umezawa, Toyohiro Chikyow, Kenji Shiraishi, Takahisa Ohno

Applied Physics Letters　88　(11)　112903-112903　2006
Publisher: AIP Publishing
DOI： 10.1063/1.2184991 　

ISSN： 0003-6951

eISSN： 1077-3118
An ab initio-based approach to phase diagram calculations for GaAs(001) surfaces Peer-reviewed

Tomonori Ito, Hirotoshi Ishizaki, Toru Akiyama, Kohji Nakamura, Kenji Shiraishi, Akihito Taguchi

e-Journal of Surface Science and Nanotechnology　3　488-491　2005/12/21

DOI： 10.1380/ejssnt.2005.488 　

ISSN： 1348-0391

eISSN： 1348-0391
Effect of nitrogen on diffusion in silicon oxynitride Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Kenji Shiraishi

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers　44　(11)　7756-7759　2005/11/09

DOI： 10.1143/JJAP.44.7756 　

ISSN： 0021-4922 1347-4065
Improvement of interfacial layer reliability by incorporation of deuterium into HfAlOx formed by D2O-ALD Peer-reviewed

Kazuyoshi Torii, Takaaki Kawahara, Kenji Shiraishi

IEEE Electron Device Letters　26　(10)　722-724　2005/10
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
DOI： 10.1109/LED.2005.855416 　

ISSN： 0741-3106
New electron states that float on semiconductor and metal surfaces Peer-reviewed

Susumu Okada, Yusuke Enomoto, Kenji Shiraishi, Atsushi Oshiyama

Surface Science　585　(3)　L177-L182　2005/07/10
Publisher: Elsevier BV
DOI： 10.1016/j.susc.2005.04.022 　

ISSN： 0039-6028
Ruderman-kittel-kasuya-yosida interaction in quantum dot arrays Peer-reviewed

Hiroyuki Tamura, Kenji Shiraishi, Hideaki Takayanagi

AIP Conference Proceedings　772　1433-1434　2005/06/30

DOI： 10.1063/1.1994653 　

ISSN： 0094-243X 1551-7616
Atomic processes at and near silicon/silicon dioxide interfaces Peer-reviewed

Kenji Shiraishi

AIP Conference Proceedings　772　427-430　2005/06/30

DOI： 10.1063/1.1994167 　

ISSN： 0094-243X 1551-7616
First-principles study of excess Si-atom stability around Si-oxide/Si interfaces Peer-reviewed

Hiroyuki Kageshima, Masashi Uematsu, Kazuto Akagi, Shinji Tsuneyuki, Toru Akiyama, Kenji Shiraishi

AIP Conference Proceedings　772　389-390　2005/06/30

DOI： 10.1063/1.1994149 　

ISSN： 0094-243X 1551-7616

eISSN： 1551-7616
A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: Application to atoms from lithium to neon Peer-reviewed

Naoto Umezawa, Shinji Tsuneyuki, Takahisa Ohno, Kenji Shiraishi, Toyohiro Chikyow

Journal of Chemical Physics　122　(22)　224101-224101　2005/06/08
Publisher: AIP Publishing
DOI： 10.1063/1.1924597 　

ISSN： 0021-9606

eISSN： 1089-7690
An ab initio-based approach to Ga adatom migration on GaAs(n 1 1)A-(0 0 1) non-planar surfaces Peer-reviewed

Tomonori Ito, Koichi Asano, Toru Akiyama, Kohji Nakamura, Kenji Shiraishi, Akihito Taguchi

Applied Surface Science　244　(1-4)　178-181　2005/05/15
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2004.09.137 　

ISSN： 0169-4332
Theoretical investigation of phase transition on GaAs(0 0 1)-c(4 × 4) surface Peer-reviewed

Hirotoshi Ishizaki, Toru Akiyama, Kohji Nakamura, Kenji Shiraishi, Akihito Taguchi, Tomonori Ito

Applied Surface Science　244　(1-4)　186-189　2005/05/15
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2004.10.080 　

ISSN： 0169-4332
First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high- k dielectrics Peer-reviewed

N. Umezawa, K. Shiraishi, T. Ohno, H. Watanabe, T. Chikyow, K. Torii, K. Yamabe, K. Yamada, H. Kitajima, T. Arikado

Applied Physics Letters　86　(14)　1-3　2005/04/04
Publisher: AIP Publishing
DOI： 10.1063/1.1899232 　

ISSN： 0003-6951

eISSN： 1077-3118
2P038 Proton transfer through peptide bond

Kamiya K., Boero Mauro, Shiraishi K., Oshiyama A.

Seibutsu Butsuri　45　S129　2005
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.45.S129_2 　
Charge trapping by oxygen-related defects in HfO(2)-based high-k gate dielectrics Peer-reviewed

K Yamabe, M Goto, K Higuchi, A Uedono, K Shiraishi, S Miyazaki, K Torii, M Boero, T Chikyow, S Yamasaki, H Kitajima, K Yamada, T Arikado

2005 IEEE INTERNATIONAL RELIABILITY PHYSICS SYMPOSIUM PROCEEDINGS - 43RD ANNUAL　648-649　2005
Spintronics in quantum dots: Tunable exchange interaction and kondo screening in quantum dot devices Peer-reviewed

Hiroyuki Tamura, Hideaki Takayanagi, K. Shiraishi, Leonid I. Glazman

Realizing Controllable Quantum States: Mesoscopic Superconductivity and Spintronics - In the Light of Quantum Computation　415-420　2005/01/01
Publisher: World Scientific Publishing Co.
DOI： 10.1142/9789812701619_0064 　
Asymmetric distribution of charge trap in HfO2-based high-k gate dielectrics Peer-reviewed

K. Higuchi, T. Naito, A. Uedono, K. Shiraishi, K. Torii, M. Boero, T. Chikyow, S. Yamasaki, K. Yamada, R. Hasunuma, K. Yamabe

ECS Transactions　1　(5)　777-788　2005

DOI： 10.1149/1.2209323 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
Theoretical studies on the physical properties of poly-Si and metal gates/HfO2 related high-K dielectrics interfaces Peer-reviewed

Kenji Shiraishi, Kazuyoshi Torii, Yasushi Akasaka, Takashi Nakayama, Takashi Nakaoka, Seiichi Miyazaki, Toyohiro Chikyow, Keisaku Yamada, Yasuo Nara

ECS Transactions　1　(5)　479-493　2005

DOI： 10.1149/1.2209298 　

ISSN： 1938-5862 1938-6737

eISSN： 1938-6737
The role of nitrogen incorporation in Hf-based high-k dielectrics: Reduction in electron charge traps Peer-reviewed

Naoto Umezawa, Kenji Shiraishi, Kazuyoshi Torii, Mauro Boero, Toyohiro Chikyow, Heiji Watanabe, Kikuo Yamabe, Takahisa Ohno, Keisaku Yamada, Yasuo Nara

Proceedings of ESSDERC 2005: 35th European Solid-State Device Research Conference　2005　201-204　2005

DOI： 10.1109/ESSDER.2005.1546620 　
Impact of electrode-side chemical structures on electron mobility in metal/ HfO 2 MISFETs with sub-1nm EOT Peer-reviewed

Y. Akasaka, K. Miyagawa, T. Sasaki, K. Shiraishi, S. Kamiyama, O. Ogawa, F. Ootsuka, Y. Nara

Digest of Technical Papers - Symposium on VLSI Technology　2005　228-229　2005

DOI： 10.1109/.2005.1469278 　

ISSN： 0743-1562
Role of nitrogen incorporation into Hf-based high-& gate dielectrics for termination of local current leakage paths Peer-reviewed

Heiji Watanabe, Satoshi Kamiyama, Naoto Umezawa, Kenji Shiraishi, Shiniti Yoshida, Yasumasa Watanabe, Tsunetoshi Arikado, Toyohiro Chikyow, Keisaku Yamada, Kiyoshi Yasutake

Japanese Journal of Applied Physics, Part 2: Letters　44　(42-45)　L1333-L1336　2005

DOI： 10.1143/JJAP.44.L1333 　

ISSN： 0021-4922 1347-4065

eISSN： 1347-4065
Surface reconstructions and stabilizing mechanism of the GaAs(311)A surface Peer-reviewed

Akihito Taguchi, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　71　(3)　2005/01
Publisher: American Physical Society (APS)
DOI： 10.1103/PhysRevB.71.035349 　

ISSN： 1098-0121 1550-235X

eISSN： 1550-235X
Theoretical study of excess Si emitted from Si-oxide/Si interfaces Peer-reviewed

Hiroyuki Kageshima, Masahi Uematsu, Kazuto Akagi, Shinji Tsuneyuki, Toru Akiyama, Kenji Shiraishi

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers　43　(12)　8223-8226　2004/12

DOI： 10.1143/JJAP.43.8223 　

ISSN： 0021-4922
Simulation of correlated diffusion of Si and B in thermally grown SiO 2 Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Yasuo Takahashi, Shigeto Fukatsu, Kohei M. Itoh, Kenji Shiraishi

Journal of Applied Physics　96　(10)　5513-5519　2004/11/15
Publisher: AIP Publishing
DOI： 10.1063/1.1806253 　

ISSN： 0021-8979

eISSN： 1089-7550
Characterization of Hf0.3Al0.7Ox fabricated by atomic-layer-deposition technique using monoenergetic positron beams Peer-reviewed

Akira Uedono, Masakazu Goto, Keiichi Higuchi, Kenji Shiraishi, Kikuo Yamabe, Hiroshi Kitajima, Riichiro Mitsuhashi, Atsushi Horiuchi, Kazuyoshi Torii, Tsunetoshi Arikado, Ryoichi Suzuki, Toshiyuki Ohdaira, Keisaku Yamada

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers　43　(11 B)　7848-7852　2004/11

DOI： 10.1143/JJAP.43.7848 　

ISSN： 0021-4922
Effect of Si/SiO 2 interface on silicon and boron diffusion in thermally grown SiO 2 Peer-reviewed

Shigeto Fukatsu, Kohei M. Itoh, Masashi Uematsu, Hiroyuki Kageshima, Yasuo Takahashi, Kenji Shiraishi

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers　43　(11 B)　7837-7842　2004/11

DOI： 10.1143/JJAP.43.7837 　

ISSN： 0021-4922
Oxygen vacancy induced substantial threshold voltage shifts in the Hf-based high-K MISFET with p+poly-Si gates -A theoretical approach Peer-reviewed

Kenji Shiraishi, Keisaku Yamada, Kazuyoshi Torii, Yasushi Akasaka, Kiyomi Nakajima, Mitsuru Konno, Toyohiro Chikyow, Hiroshi Kitajima, Tsunetoshi Arikado

Japanese Journal of Applied Physics, Part 2: Letters　43　(11 A)　L1413-L1415　2004/11/01

DOI： 10.1143/JJAP.43.L1413 　

ISSN： 0021-4922
First-principles investigations of GaAs(3 1 1)A surface reconstruction-failure of the electron counting model Peer-reviewed

A. Taguchi, K. Shiraishi

Applied Surface Science　237　(1-4)　189-193　2004/10/15
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2004.06.079 　

ISSN： 0169-4332
Systematic theoretical investigations of adsorption behavior on the GaAs(0 0 l)-c(4 × 4) surfaces Peer-reviewed

Tomonori Ito, Kazumi Tsutsumida, Kohji Nakamura, Yoshihiro Kangawa, Kenji Shiraishi, Akihito Taguchi, Hiroyuki Kageshima

Applied Surface Science　237　(1-4)　194-199　2004/10/15
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2004.06.125 　

ISSN： 0169-4332
Theoretical design of a semiconductor ferromagnet based on quantum dot superlattices Peer-reviewed

Kenji Shiraishi, Hiroyuki Tamura, Hideaki Takayanagi

Physica E: Low-Dimensional Systems and Nanostructures　24　(1-2)　107-110　2004/08
Publisher: Elsevier BV
DOI： 10.1016/j.physe.2004.04.033 　

ISSN： 1386-9477
Correlated diffusion of silicon and boron in thermally grown SiO 2 Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Yasuo Takahashi, Shigeto Fukatsu, Kohei M. Itoh, Kenji Shiraishi

Applied Physics Letters　85　(2)　221-223　2004/07/12
Publisher: AIP Publishing
DOI： 10.1063/1.1771811 　

ISSN： 0003-6951

eISSN： 1077-3118
Two-dimensional simulation of pattern-dependent oxidation of silicon nanostructures on silicon-on-insulator substrates Peer-reviewed

M. Uematsu, H. Kageshima, K. Shiraishi, M. Nagase, S. Horiguchi, Y. Takahashi

Solid-State Electronics　48　(6)　1073-1078　2004/06
Publisher: Elsevier BV
DOI： 10.1016/j.sse.2003.12.019 　

ISSN： 0038-1101
Tunable exchange interaction in quantum dot devices

Hiroyuki Tamura, Kenji Shiraishi, Hideaki Takayanagi

Japanese Journal of Applied Physics, Part 2: Letters　43　(5 B)　L691-L693　2004/05/15
Publisher: Japan Society of Applied Physics
DOI： 10.1143/jjap.43.l691 　

ISSN： 0021-4922
Band Structures of Wurtzite InN and Ga1-xInxN by All-ElectronGWCalculation Peer-reviewed

Manabu Usuda, Noriaki Hamada, Kenji Shiraishi, Atsushi Oshiyama

Japanese Journal of Applied Physics　43　(No. 3B)　L407-L410　2004/03/05
Publisher: IOP Publishing
DOI： 10.1143/jjap.43.l407 　

ISSN： 0021-4922

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The experimentally reported bandgap of wurtzite-type InN dramatically decreased from 1.9 eV to 0.7–0.8 eV very recently. In this paper we report first-principles electronic band-structure calculations of InN by using the all-electron full-potential linearized augmented-plane-wave (FLAPW) method in both local-density approximation (LDA) and $GW$ approximation (GWA), and provide the reliable theoretical bandgap of InN. Our calculation suggests that InN is a narrow-gap semiconductor and strongly supports the recently reported smaller bandgaps. Moreover, we reproduce the bandgap change of Ga1-xInxN ternary alloys as a function of In content $x$. The present work supports the possibility of bandgap control in the entire range of visible light, using nitrides alone.
Modeling of Si self-diffusion in SiO2: Effect of the Si/SiO2 interface including time-dependent diffusivity Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Yasuo Takahashi, Shigeto Fukatsu, Kohei M. Itoh, Kenji Shiraishi, Ulrich Gösele

Applied Physics Letters　84　(6)　876-878　2004/02/09
Publisher: AIP Publishing
DOI： 10.1063/1.1644623 　

ISSN： 0003-6951

eISSN： 1077-3118
Density-functional calculations and eigenchannel analyses for electron transport in Al and Si atomic wires Peer-reviewed

Shinya Okano, Kenji Shiraishi, Atsushi Oshiyama

Physical Review B - Condensed Matter and Materials Physics　69　(4)　2004/01/07
Publisher: American Physical Society (APS)
DOI： 10.1103/PhysRevB.69.045401 　

ISSN： 1550-235X 1098-0121

eISSN： 1550-235X
Physics in fermi level Pinning at the polySi/Hf-based high-k oxide interface

K. Shiraishi, K. Yamada, K. Torii, Y. Akasaka, K. Nakajima, M. Kohno, T. Chikyo, H. Kitajima, T. Arikado

Digest of Technical Papers - Symposium on VLSI Technology　108-109　2004

DOI： 10.1109/vlsit.2004.1345421 　

ISSN： 0743-1562
Physical model of BTI, TDDB and SILC in HfO<inf>2</inf>-based high-k gate dielectrics

K. Torii, K. Shiraishi, S. Miyazaki, K. Yamabe, M. Boero, T. Chikyow, K. Yamada, H. Kitajima, T. Arikado

Technical Digest - International Electron Devices Meeting, IEDM　129-132　2004

ISSN： 0163-1918
Effect of stress on pattern-dependent oxidation of silicon nanostructures Peer-reviewed

M Uematsu, H Kageshima, K Shiraishi

SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES 2004　327-330　2004
3SB08 Theoretical studies on proton and electron transfers in proteins

Shiraishi K., Kamiya K., Oshiyama A.

Seibutsu Butsuri　44　S21　2004
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.44.S21_4 　
Electronic Structures of Polyglycine and Active Sites of Cytochrome c Oxidase Peer-reviewed

Katsumasa Kamiya, Kenji Shiraishi, Atsushi Oshiyama

Journal of the Physical Society of Japan　73　(11)　3198-3208　2004
Publisher: Physical Society of Japan
DOI： 10.1143/JPSJ.73.3198 　

ISSN： 1347-4073 0031-9015

eISSN： 1347-4073
Charge-state-dependent boron diffusion in SiO2 Peer-reviewed

Minoru Otani, Kenji Shiraishi, Atsushi Oshiyama

Physica B: Condensed Matter　340-342　949-952　2003/12/31
Publisher: Elsevier BV
DOI： 10.1016/j.physb.2003.09.171 　

ISSN： 0921-4526
Atomic and electronic structure of misfit dislocations in GaSb/GaAs(0 0 1) Peer-reviewed

Nori Miyagishima, Takuya Shinoda, Ken Suzuki, Tadasuke Kaneko, Kyozaburo Takeda, Kenji Shiraishi, Tomonori Ito

Physica B: Condensed Matter　340-342　1009-1012　2003/12/31
Publisher: Elsevier BV
DOI： 10.1016/j.physb.2003.09.195 　

ISSN： 0921-4526
The Effect of Partial Pressure of Oxygen on Self-Diffusion of Si in SiO2

Fukatsu Shigeto, Takahashi Tomonori, Itoh Kohei M., Uematsu Masashi, Fujiwara Akira, Kageshima Hiroyuki, Takahashi Yasuo, Shiraishi Kenji

Jpn J Appl Phys　42　(12)　L1492-L1494　2003/12/15
Publisher: INSTITUTE OF PURE AND APPLIED PHYSICS
DOI： 10.1143/JJAP.42.L1492 　

ISSN： 0021-4922

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The self-diffusion coefficient of Si in thermal oxides (SiO2) formed on semiconductor silicon wafers has been determined with isotope heterostructures, natSiO2/28SiO2, as a function of the partial pressure of oxygen mixed into argon annealing ambient. The natSiO2 layers contain 3.1% of 30Si stable isotopes while the 28SiO2 layers are depleted of 30Si stable isotopes down to 0.003%, and the diffusion depth profiles of 30Si isotopes from the natSiO2 to 28SiO2 layers after thermal annealing have been determined by secondary ion mass spectrometry (SIMS). The Si self-diffusivity is found not to depend on the partial pressure of oxygen within our experimental error of about $\pm 33$%.
First-principles calculations of boron-related defects in SiO2 Peer-reviewed

Minoru Otani, Kenji Shiraishi, Atsushi Oshiyama

Physical Review B - Condensed Matter and Materials Physics　68　(18)　2003/11/21

DOI： 10.1103/PhysRevB.68.184112 　

ISSN： 1550-235X 1098-0121
First-principles calculations of boron-related defects inSiO2 Peer-reviewed

Minoru Otani, Kenji Shiraishi, Atsushi Oshiyama

Physical Review B　68　(18)　2003/11/21
Publisher: American Physical Society (APS)
DOI： 10.1103/physrevb.68.184112 　

ISSN： 0163-1829

eISSN： 1095-3795
Single-electron devices formed by thermal oxidation Peer-reviewed

M. Nagase, S. Horiguchi, K. Shiraishi, A. Fujiwara, Y. Takahashi

Journal of Electroanalytical Chemistry　559　19-23　2003/11/15
Publisher: Elsevier
DOI： 10.1016/S0022-0728(03)00420-0 　

ISSN： 1572-6657
Effect of the Si/SiO2 interface on self-diffusion of Si in semiconductor-grade SiO2 Peer-reviewed

Shigeto Fukatsu, Tomonori Takahashi, Kohei M. Itoh, Masashi Uematsu, Akira Fujiwara, Hiroyuki Kageshima, Yasuo Takahashi, Kenji Shiraishi, Ulrich Gösele

Applied Physics Letters　83　(19)　3897-3899　2003/11/10
Publisher: AIP Publishing
DOI： 10.1063/1.1625775 　

ISSN： 0003-6951

eISSN： 1077-3118
First-principle study on GaN epitaxy on lattice-matched ZrB2 substrates Peer-reviewed

J. I. Iwata, K. Shiraishi, A. Oshiyama

Applied Physics Letters　83　(13)　2560-2562　2003/09/29
Publisher: AIP Publishing
DOI： 10.1063/1.1613353 　

ISSN： 0003-6951

eISSN： 1077-3118
Theoretical study on stable structures and diffusion mechanisms of B in SiO2 Peer-reviewed

Minoru Otani, Kenji Shiraishi, Atsushi Oshiyama

Applied Surface Science　216　(1-4)　490-496　2003/06/30
Publisher: Elsevier BV
DOI： 10.1016/S0169-4332(03)00406-9 　

ISSN： 0169-4332
Systematic theoretical investigations of miscibility in Si1−x−yGexCy thin films

Tomonori Ito, Kohji Nakamura, Yoshihiro Kangawa, Kenji Shiraishi, Akihito Taguchi, Hiroyuki Kageshima

Applied Surface Science　216　(1-4)　458-462　2003/06
Publisher: Elsevier BV
DOI： 10.1016/s0169-4332(03)00398-2 　

ISSN： 0169-4332
Self-diffusion of Si in thermally grown SiO2 under equilibrium conditions Peer-reviewed

Tomonori Takahashi, Shigeto Fukatsu, Kohei M. Itoh, Masashi Uematsu, Akira Fujiwara, Hiroyuki Kageshima, Yasuo Takahashi, Kenji Shiraishi

Journal of Applied Physics　93　(6)　3674-3676　2003/03/15
Publisher: AIP Publishing
DOI： 10.1063/1.1554487 　

ISSN： 0021-8979

eISSN： 1089-7550
GaAs表面構造の安定性に対する量子論的アプローチ

寒川義裕, 伊藤智徳, 白石賢二, 大鉢忠, 纐纈明伯

表面科学　24　642-647　2003

DOI： 10.1380/jsssj.24.642 　
Charge state dependent point defect in high-k dielectric HfO2 Peer-reviewed

K. Shiraishi, M. Saito, T. Ohno

Extended Abstracts of International Workshop on Gate Insulator, IWGI 2003　38-39　2003
Publisher: Institute of Electrical and Electronics Engineers Inc.
DOI： 10.1109/IWGI.2003.159178 　
Bandgaps of Ga1-xInxN by all-electron GWA calculation Peer-reviewed

Manabu Usuda, Noriaki Hamada, Kenji Shiraishi, Atsushi Oshiyama

Physica Status Solidi C: Conferences　0　(7)　2733-2736　2003
Publisher: Wiley
DOI： 10.1002/pssc.200303278 　

ISSN： 1610-1634

eISSN： 1610-1642
Lattice-matched interface between GaN and ZrB2 Peer-reviewed

J. I. Iwata, K. Siraishi, A. Oshiyama

Physica Status Solidi C: Conferences　0　(7)　2482-2485　2003
Publisher: Wiley
DOI： 10.1002/pssc.200303300 　

ISSN： 1610-1634

eISSN： 1610-1642
Quantum wire networks for superconducting quantum-dot superlattices Peer-reviewed

Takashi Kimura, Hiroyuki Tamura, Kazuhiko Kuroki, Kenji Shiraishi, Hideaki Takayanagi, Ryotaro Arita

Physica B: Condensed Matter　329-333　(II)　1395-1396　2003
Publisher: Elsevier
DOI： 10.1016/S0921-4526(02)02269-X 　

ISSN： 0921-4526
Magnetic Ordering of Dangling Bond Networks on Hydrogen-Deposited Si(111) Surfaces Peer-reviewed

Susumu Okada, Kenji Shiraishi, Atsushi Oshiyama

Physical Review Letters　90　(2)　4　2003
Publisher: American Physical Society (APS)
DOI： 10.1103/PhysRevLett.90.026803 　

ISSN： 1079-7114 0031-9007

eISSN： 1079-7114
Mechanisms of Diffusion of Boron Impurities in [Formula presented] Peer-reviewed

Minoru Otani, Kenji Shiraishi, Atsushi Oshiyama

Physical Review Letters　90　(7)　4　2003
Publisher: American Physical Society (APS)
DOI： 10.1103/PhysRevLett.90.075901 　

ISSN： 1079-7114 0031-9007

eISSN： 1079-7114
Fabrication of single-electron transistors and circuits using SOIs Peer-reviewed

Yukinori Ono, Kenji Yamazaki, Masao Nagase, Seiji Horiguchi, Kenji Shiraishi, Yasuo Takahashi

Solid-State Electronics　46　(11)　1723-1727　2002/11
Publisher: Elsevier BV
DOI： 10.1016/S0038-1101(02)00141-7 　

ISSN： 0038-1101
Superconductivity in quantum dot superlattices composed of quantum wire networks Peer-reviewed

Takashi Kimura, Hiroyuki Tamura, Kazuhiko Kuroki, Kenji Shiraishi, Hideaki Takayanagi, Ryotaro Arita

Physical Review B - Condensed Matter and Materials Physics　66　(13)　1325081-1325084　2002/10/01
Publisher: American Physical Society
DOI： 10.1103/PhysRevB.66.132508 　

ISSN： 0163-1829

eISSN： 1095-3795
Theoretical approach to influence of As2 pressure on GaAs growth kinetics Peer-reviewed

Y. Kangawa, T. Ito, Y. S. Hiraoka, A. Taguchi, K. Shiraishi, T. Ohachi

Surface Science　507-510　285-289　2002/06
Publisher: Elsevier BV
DOI： 10.1016/S0039-6028(02)01259-1 　

ISSN： 0039-6028
Monte Carlo simulation for temperature dependence of Ga diffusion length on GaAs(0 0 1) Peer-reviewed

Y. Kangawa, T. Ito, A. Taguchi, K. Shiraishi, T. Irisawa, T. Ohachi

Applied Surface Science　190　(1-4)　517-520　2002/05/08
Publisher: Elsevier BV
DOI： 10.1016/S0169-4332(01)00930-8 　

ISSN： 0169-4332
Microscopic mechanism of thermal silicon oxide growth Peer-reviewed

M. Uematsu, H. Kageshima, K. Shiraishi

Computational Materials Science　24　(1-2)　229-234　2002/05

DOI： 10.1016/S0927-0256(02)00199-4 　

ISSN： 0927-0256
Interfacial silicon emission in dry oxidation-the effect of H and Cl Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Kenji Shiraishi

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers　41　(4 B)　2455-2458　2002/04

DOI： 10.1143/JJAP.41.2455 　

ISSN： 0021-4922
Magnetic-field effects on a two-dimensional Kagomé lattice of quantum dots

Takashi Kimura, Hiroyuki Tamura, Kenji Shiraishi, Hideaki Takayanagi

Physical Review B - Condensed Matter and Materials Physics　65　(8)　813071-813074　2002/02/15

ISSN： 0163-1829
Flat-band ferromagnetism in quantum dot superlattices Peer-reviewed

Hiroyuki Tamura, Kenji Shiraishi, Takashi Kimura, Hideaki Takayanagi

Physical Review B　65　(8)　2002/02/08
Publisher: American Physical Society (APS)
DOI： 10.1103/physrevb.65.085324 　

ISSN： 0163-1829

eISSN： 1095-3795
Unified theory of thermal silicon oxide growth Peer-reviewed

M Uematsu, H Kageshima, K Shiraishi

SEMICONDUCTOR SILICON 2002, VOLS 1 AND 2　2002　(2)　578-591　2002
Superconductivity in quantum dot superlattices composed of quantum wire networks Peer-reviewed

Takashi Kimura, Hiroyuki Tamura, Kazuhiko Kuroki, Kenji Shiraishi, Hideaki Takayanagi, Ryotaro Arita

Physical Review B - Condensed Matter and Materials Physics　66　(13)　1-4　2002

DOI： 10.1103/PhysRevB.66.132508 　

ISSN： 1550-235X 1098-0121
Flat-band ferromagnetism in quantum dot superlattices Peer-reviewed

Hiroyuki Tamura, Kenji Shiraishi, Takashi Kimura, Hideaki Takayanagi

Physical Review B - Condensed Matter and Materials Physics　65　(8)　1-8　2002

DOI： 10.1103/PhysRevB.65.085324 　

ISSN： 1550-235X 1098-0121
Magnetic-field effects on a two-dimensional kagomé lattice of quantum dots Peer-reviewed

Takashi Kimura, Hiroyuki Tamura, Kenji Shiraishi, Hideaki Takayanagi

Physical Review B - Condensed Matter and Materials Physics　65　(8)　1-4　2002

DOI： 10.1103/PhysRevB.65.081307 　

ISSN： 1550-235X 1098-0121
Empirical interatomic potential calculations for relative stability of Ga adatom on GaAs(1 0 0) and (n11)A surfaces Peer-reviewed

Y. Kangawa, T. Ito, A. Taguchi, K. Shiraishi, T. Ohachi

Journal of Crystal Growth　237-239　(1)　223-226　2002
Publisher: Elsevier BV
DOI： 10.1016/S0022-0248(01)01910-8 　

ISSN： 0022-0248
First principles and macroscopic theories of semiconductor epitaxial growth Peer-reviewed

Kenji Shiraishi, Norihisa Oyama, Ko Okajima, Nori Miyagishima, Kyozaburo Takeda, Hiroshi Yamaguchi, Tomonori Ito, Takahisa Ohno

Journal of Crystal Growth　237-239　(1)　206-211　2002
Publisher: Elsevier BV
DOI： 10.1016/S0022-0248(01)01903-0 　

ISSN： 0022-0248
Energetics in the growth mechanism of semiconductor heteroepitaxy Peer-reviewed

N. Miyagishima, K. Okajima, N. Oyama, K. Shiraishi, K. Takeda, T. Ohno, T. Ito

Journal of Crystal Growth　237-239　(1)　1599-1602　2002
Publisher: Elsevier BV
DOI： 10.1016/S0022-0248(01)02351-X 　

ISSN： 0022-0248
Magnetic field effects on the ferromagnetism and transport properties of Kagome dot superlattices Peer-reviewed

Takashi Kimura, Hiroyuki Tamura, Kenji Shiraishi, Hideaki Takayanagi

Physica E: Low-Dimensional Systems and Nanostructures　12　(1-4)　197-199　2002/01
Publisher: Elsevier BV
DOI： 10.1016/S1386-9477(01)00314-9 　

ISSN： 1386-9477
Theory of thermal Si oxide growth rate taking into account interfacial Si emission effects Peer-reviewed

H. Kageshima, M. Uematsu, K. Shiraishi

Microelectronic Engineering　59　(1-4)　301-309　2001/11
Publisher: Elsevier BV
DOI： 10.1016/S0167-9317(01)00614-1 　

ISSN： 0167-9317
Single-electron and quantum SOI devices Peer-reviewed

Yukinori Ono, Kenji Yamazaki, Masao Nagase, Seiji Horiguchi, Kenji Shiraishi, Yasuo Takahashi

Microelectronic Engineering　59　(1-4)　435-442　2001/11
Publisher: Elsevier BV
DOI： 10.1016/S0167-9317(01)00638-4 　

ISSN： 0167-9317
A new theoretical approach to adsorption-desorption behavior of Ga on GaAs surfaces Peer-reviewed

Y. Kangawa, T. Ito, A. Taguchi, K. Shiraishi, T. Ohachi

Surface Science　493　(1-3)　178-181　2001/11/01
Publisher: Elsevier BV
DOI： 10.1016/S0039-6028(01)01210-9 　

ISSN： 0039-6028
Theoretical investigations of adatom adsorptions on the As-stabilized GaAs( 111 )A surface

A. Taguchi, K. Shiraishi, T. Ito, Y. Kangawa

Surface Science　493　(1-3)　173-177　2001/11
Publisher: Elsevier BV
DOI： 10.1016/s0039-6028(01)01209-2 　

ISSN： 0039-6028
Oxidation Simulation of Heavily Phosphorus-Doped Silicon based on the Interfacial Silicon Emission Model

Uematsu Masashi, Kageshima Hiroyuki, Shiraishi Kenji

Jpn J Appl Phys　40　(9)　5197-5200　2001/09/15
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/JJAP.40.5197 　

ISSN： 0021-4922

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Silicon oxidation of heavily phosphorus-doped substrates is simulated based on the interfacial silicon emission model. We assume that double negatively charged vacancies (V2-) from the substrates reduce the interfacial silicon emission, which governs the oxidation rate at the interface. The simulation is done by reducing the rate of Si-atom emission according to the concentration of V2- estimated from the carrier concentration of the substrates. In addition, the equilibrium concentration of oxygen in the oxide is increased with increasing P concentration to fit the experimental oxide thickness.
First-principles study of the electronic and molecular structure of protein nanotubes Peer-reviewed

Hajime Okamoto, Kyozaburo Takeda, Kenji Shiraishi

Physical Review B　64　(11)　5425-5441　2001/08/31
Publisher: American Physical Society (APS)
DOI： 10.1103/physrevb.64.115425 　

ISSN： 0163-1829

eISSN： 1095-3795
First-principles study of Si incorporation processes on a GaAs(1 1 1)A surface Peer-reviewed

Akihito Taguchi, Kenji Shiraishi, Tomonori Ito

Journal of Crystal Growth　227-228　83-87　2001/07
Publisher: Elsevier BV
DOI： 10.1016/S0022-0248(01)00637-6 　

ISSN： 0022-0248
A simple approach to structural stability of semiconductors and their interfaces Peer-reviewed

Tomonori Ito, Kenji Shiraishi, Akihito Taguchi

Journal of Crystal Growth　227-228　366-370　2001/07
Publisher: Elsevier BV
DOI： 10.1016/S0022-0248(01)00725-4 　

ISSN： 0022-0248
Design of a semiconductor ferromagnet in a quantum-dot artificial crystal Peer-reviewed

Kenji Shiraishi, Hiroyuki Tamura, Hideaki Takayanagi

Applied Physics Letters　78　(23)　3702-3704　2001/06/04
Publisher: AIP Publishing
DOI： 10.1063/1.1376434 　

ISSN： 0003-6951

eISSN： 1077-3118
The Effect of Chlorine on Silicon Oxidation: Simulation based on the Interfacial Silicon Emission Model

Uematsu Masashi, Kageshima Hiroyuki, Shiraishi Kenji

Jpn J Appl Phys　40　(4)　2217-2218　2001/04/15
Publisher: INSTITUTE OF PURE AND APPLIED PHYSICS
DOI： 10.1143/JJAP.40.2217 　

ISSN： 0021-4922

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Silicon oxidation in dry oxygen containing small amounts (1–3%) of chlorine gas is simulated based on the interfacial silicon emission model. We assume that the presence of chlorine (Cl) reduces the interfacial silicon emission, which governs the oxidation rate at the interface. The simulation is done by reducing the rate of Si-atom emission in the presence of Cl. In addition, the equilibrium concentration of oxygen in the oxide is increased in proportion to Cl concentration to fit the experimental oxide thickness.
Semiconductor ferromagnetism in quantum dot array Peer-reviewed

H. Tamura, K. Shiraishi, H. Takayanagi

Physica Status Solidi (B) Basic Research　224　(3)　723-725　2001/04

DOI： 10.1002/(SICI)1521-3951(200104)224:3<723::AID-PSSB723>3.0.CO;2-P 　

ISSN： 0370-1972
Mechanism of Potential Profile Formation in Silicon Single-Electron Transistors Fabricated Using Pattern-Dependent Oxidation

Horiguchi Seiji, Nagase Masao, Shiraishi Kenji, Kageshima Hiroyuki, Takahashi Yasuo, Murase Katsumi

Jpn J Appl Phys　40　(1)　L29-L32　2001/01/15
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/JJAP.40.L29 　

ISSN： 0021-4922

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The origin of the potential profile in silicon single-electron transistors (SETs) fabricated using pattern-dependent oxidation (PADOX) is investigated by making use of the geometric structure measured by atomic force microscope (AFM), the bandgap reduction due to compressive stress generated during PADOX obtained using the first-principles calculation, and the effective potential method. A probable mechanism for the formation of the potential profile responsible for SET operation is proposed. The width reduction in the silicon wire region in the SET produces a tunnel barrier, while the compressive stress lowers the bottom of the conduction band through the bandgap reduction and forms a potential well corresponding to an island in the tunnel barrier.
Microscopic mechanism of Si oxidation Peer-reviewed

K Shiraishi, H Kageshima, M Uematsu

PROCEEDINGS OF THE 25TH INTERNATIONAL CONFERENCE ON THE PHYSICS OF SEMICONDUCTORS, PTS I AND II　87　309-312　2001

ISSN： 0930-8989
Advanced techniques for silicon single-electron devices Peer-reviewed

Y Takahashi, Y Ono, A Fujiwara, K Shiraishi, M Nagase, S Horiguchi, K Murase

EXPERIMENTAL IMPLEMENTATION OF QUANTUM COMPUTATION　183-188　2001
First-principles study of the electronic and molecular structure of protein nanotubes Peer-reviewed

Hajime Okamoto, Kyozaburo Takeda, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　64　(11)　2001

DOI： 10.1103/PhysRevB.64.115425 　

ISSN： 1550-235X 1098-0121
Theory for the formation of ultrathin oxide layers Peer-reviewed

H. Kageshima, K. Shiraishi, M. Uematsu

Shinku/Journal of the Vacuum Society of Japan　44　(8)　701-706　2001
Publisher: Vacuum Society of Japan
DOI： 10.3131/jvsj.44.701 　

ISSN： 0559-8516
Simulation of wet oxidation of silicon based on the interfacial silicon emission model and comparison with dry oxidation Peer-reviewed

Masashi Uematsu, Hiroyuki Kageshima, Kenji Shiraishi

Journal of Applied Physics　89　(3)　1948-1948　2001
Publisher: AIP Publishing
DOI： 10.1063/1.1335828 　

ISSN： 0021-8979
Phenomenological theory of semiconductor epitaxial growth with misfit-dislocations

Ko Okajima, Kyozaburo Takeda, Norihisa Oyama, Eiji Ohta, Kenji Shiraishi, Takahisa Ohno

Japanese Journal of Applied Physics, Part 2: Letters　39　(9)　L917-L920　2000/09/15
Publisher: JJAP
DOI： 10.1143/jjap.39.l917 　

ISSN： 0021-4922
Self-surfactant effect of As on a GaAs(111)A surface Peer-reviewed

Akihito Taguchi, Kenji Shiraishi, Tomonori Ito

Applied Surface Science　162　354-358　2000/08/01
Publisher: Elsevier Science Publishers B.V.
DOI： 10.1016/S0169-4332(00)00215-4 　

ISSN： 0169-4332
Surface segregation and interdiffusion of Ge on Si(001) studied by medium-energy ion scattering Peer-reviewed

K. Sumitomo, K. Shiraishi, Y. Kobayashi, T. Ito, T. Ogino

Thin Solid Films　369　(1)　112-115　2000/07/03
Publisher: Elsevier Sequoia SA
DOI： 10.1016/S0040-6090(00)00847-6 　

ISSN： 0040-6090
Selectivity for O-adsorption position on dihydride Si(100) surfaces Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi, Hiroya Ikeda, Shigeaki Zaima, Yukio Yasuda

Applied Surface Science　159　14-18　2000/06
Publisher: Elsevier Science Publishers B.V.
DOI： 10.1016/S0169-4332(00)00064-7 　

ISSN： 0169-4332
Ferromagnetism in semiconductor dot array

Hiroyuki Tamura, Kenji Shiraishi, Hideaki Takayanagi

Japanese Journal of Applied Physics, Part 2: Letters　39　(3)　L241-L243　2000/03/15
Publisher: JJAP
DOI： 10.1143/jjap.39.l241 　

ISSN： 0021-4922
Phenomenological Theory on Si Layer-by-Layer Oxidation with Small Interfacial Islands.

Shiraishi Kenji, Kageshima Hiroyuki, Uematsu Masashi

Japanese Journal of Applied Physics　39　(12)　L1263-L1266　2000
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/jjap.39.L1263 　

ISSN： 0021-4922

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We theoretically investigate the mechanism of Si layer-by-layer oxidation by taking into account interfacial Si emission. Based on the free energy expression, which includes the oxidation-induced strain within the elastic continuum theory, we simulated the oxidation. Initially, oxidation occurs at the step edge of the interface. However, it stops because of the accumulated strain, and the oxidation at the terrace region begins. As a result, many small islands form at the interface. After their formation, the Si emission occurs to release the interfacial strain. Accordingly, oxidation at the step edges of the small islands becomes possible due to the strain release by Si emission. This process is qualitatively in good agreement with recent observations of Si layer-by-layer oxidation concurrent with the formation of many small oxide islands.
Oxidation Simulation of (111) and (100) Silicon Substrates Based on the Interfacial Silicon Emission Model.

Uematsu Masashi, Kageshima Hiroyuki, Shiraishi Kenji

Japanese Journal of Applied Physics　39　(11)　L1135-L1137　2000
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/jjap.39.L1135 　

ISSN： 0021-4922

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Silicon oxidation of (111) and (100) substrates is simulated based on the interfacial silicon emission model. Large silicon emission from the interface, which governs the oxidation rate at the interface, plays an important role in determining the substrate-orientation dependence. The simulation is done by changing only the rate of Si-atom emission from the interface; the emission rate for (111) is about 0.4 times that for (100). Using a unified set of parameters, the whole range of oxide thickness is fitted in a wide range of oxidation temperatures (800–1200°C) and oxygen pressures (1–20 atm).
Stable Microstructures on a GaAs(111)A Surface. The Smallest Unit for Epitaxial Growth.

Taguchi Akihito, Shiraishi Kenji, Ito Tomonori

Japanese Journal of Applied Physics　39　(7)　4270-4274　2000
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/JJAP.39.4270 　

ISSN： 0021-4922

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We investigated the stability of various microstructures constructed by several Ga and As adatoms on a GaAs(111)A surface by using first-principles calculations. We estimated the formation energies of the structures as a function of the chemical potential and found a very stable structure composed of one Ga adatom and three As adatoms. Investigations of the elemental growth process imply that this structure is the smallest unit able to initiate epitaxial growth on the GaAs(111)A surface. Based on the calculation results, we propose a growth mechanism for the (111)A surface, which is characterized by the formation of a stable structure and the subsequent coalescence of the structure. This mechanism qualitatively explains the observed differences in the properties of the growth islands on (111)A and (001) surfaces.
Unified Simulation of Silicon Oxidation Based on the Interfacial Silicon Emission Model.

Uematsu Masashi, Kageshima Hiroyuki, Shiraishi Kenji

Japanese Journal of Applied Physics　39　(7)　L699-L702　2000
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/jjap.39.L699 　

ISSN： 0021-4922

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We have simulated silicon oxidation taking into account the emission of a large number of silicon atoms from the interface, which governs the silicon-oxidation rate. The silicon emission model enables the simulation to be done using the oxidant self-diffusivity in the oxide with a single activation energy. The simulation has deduced a silicon emission rate that exhibits a break point in its activation energy at around 1000°C, which is attributed to the viscoelastic properties of the oxide. Using a unified set of parameters, the whole range of oxide thickness is fitted in a wide range of oxidation temperatures (800–1200°C) without any empirical modifications.
Simulation of High-Pressure Oxidation of Silicon Based on the Interfacial Silicon Emission Model.

Uematsu Masashi, Kageshima Hiroyuki, Shiraishi Kenji

Japanese Journal of Applied Physics　39　(10)　L952-L954　2000
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/jjap.39.L952 　

ISSN： 0021-4922

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Silicon oxidation using high-pressure oxygen, where the rate shows less-than-linear dependence, is simulated based on the interfacial silicon emission model. The oxidation reaction of the emitted Si atoms in the oxide, which controls the oxidation rate at the interface, plays an important role in determining the oxidation pressure dependence. We introduce reaction terms for the oxidation in the oxide so as to fit the oxide thickness at oxygen pressures of 1–20 atm. The simulation is made using constant parameter values for oxidation reaction by changing only the oxidant solubility in the oxide in proportion to oxygen pressure.
First-principles study of the elemental process of epitaxial growth on a GaAs(111)A surface Peer-reviewed

Akihito Taguchi, Kenji Shiraishi, Tomonori Ito

Physical Review B - Condensed Matter and Materials Physics　61　(19)　12670-12673　2000

DOI： 10.1103/PhysRevB.61.12670 　

ISSN： 1550-235X 1098-0121
Designing of silicon effective quantum dots by using the oxidation-induced strain: A theoretical approach Peer-reviewed

Kenji Shiraishi, Masao Nagase, Seiji Horiguchi, Hiroyuki Kageshima, Masashi Uematsu, Yasuo Takahashi, Katsumi Murase

Physica E: Low-Dimensional Systems and Nanostructures　7　(3)　337-341　2000
Publisher: Elsevier Sci B.V.
DOI： 10.1016/S1386-9477(99)00336-7 　

ISSN： 1386-9477
Universal Theory of Si Oxidation Rate and Importance of Interfacial Si Emission

Kageshima Hiroyuki, Shiraishi Kenji, Uematsu Masashi

Jpn J Appl Phys　38　(9)　L971-L974　1999/09/15
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/JJAP.38.L971 　

ISSN： 0021-4922

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The essential role that Si atoms emitted from the interface play in determining the silicon-oxidation rate is theoretically pointed out, and a universal theory for the oxide growth rate taking account of the interfacial Si-atom emission is developed. Our theory can explain the oxide growth rate for the whole range of the oxide thickness without any empirical modifications, while the rate for an oxide thickness of less than 10 nm in dry oxidation cannot be explained with the Deal-Grove theory.
Relation between oxide growth direction and stress on silicon surfaces and at silicon-oxide/silicon interfaces Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi

Surface Science　438　(1-3)　102-106　1999/09/10
Publisher: Elsevier Science B.V.
DOI： 10.1016/S0039-6028(99)00558-0 　

ISSN： 0039-6028
Control of surface composition on Ge/Si(001) by atomic hydrogen irradiation Peer-reviewed

Yoshihiro Kobayashi, Koji Sumitomo, Kenji Shiraishi, Tuneo Urisu, Toshio Ogino

Surface Science　436　(1)　9-14　1999/08/10
Publisher: Elsevier Science B.V.
DOI： 10.1016/S0039-6028(99)00689-5 　

ISSN： 0039-6028
Microscopic investigation of the surface phase transition on GaAs (001) surfaces Peer-reviewed

Kenji Shiraishi, Tomonori Ito, Yasuo Y. Suzuki, Hiroyuki Kageshima, Kiyoshi Kanisawa, Hiroshi Yamaguchi

Surface Science　433-435　382-386　1999/08/02
Publisher: Elsevier
DOI： 10.1016/S0039-6028(99)00131-4 　

ISSN： 0039-6028
First-principles calculation for misfit dislocations in InAs/GaAs(110) heteroepitaxy Peer-reviewed

Norihisa Oyama, Eiji Ohta, Kyozaburo Takeda, Kenji Shiraishi, Hiroshi Yamaguchi

Surface Science　433　900-903　1999/08/02
Publisher: Elsevier Science B.V.
DOI： 10.1016/S0039-6028(99)00524-5 　

ISSN： 0039-6028
Level-resonance transition of deep states produced by nitrogen vacancies in nitride semiconductors Peer-reviewed

E. Yamaguchi, K. Shiraishi, H. Kageshima

Physica Status Solidi (B) Basic Research　211　(1)　157-161　1999
Publisher: Wiley-VCH Verlag
DOI： 10.1002/(SICI)1521-3951(199901)211:1<157::AID-PSSB157>3.0.CO;2-S 　

ISSN： 0370-1972
Stable adsorption sites and potential-energy surface of a ga adatom on a (formula presented) surface Peer-reviewed

Akihito Taguchi, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　60　(16)　11509-11513　1999

DOI： 10.1103/PhysRevB.60.11509 　

ISSN： 1550-235X 1098-0121
First-principles calculations on atomic and electronic structures of misfit dislocations in InAs/GaAs(1 1 0) and GaAs/InAs(1 1 0) heteroepitaxies Peer-reviewed

Norihisa Oyama, Eiji Ohta, Kyozaburo Takeda, Kenji Shiraishi, Hiroshi Yamaguchi

Journal of Crystal Growth　201　256-259　1999
Publisher: Elsevier Science B.V.
DOI： 10.1016/S0022-0248(98)01333-5 　

ISSN： 0022-0248
First-principles investigation of Ga adatom migration on a GaAs(1 1 1)A surface Peer-reviewed

Akihito Taguchi, Kenji Shiraishi, Tomonori Ito

Journal of Crystal Growth　201　73-76　1999
Publisher: Elsevier Science B.V.
DOI： 10.1016/S0022-0248(98)01287-1 　

ISSN： 0022-0248
Electronic structures of polysilanes having pyrrole and thiophene groups Peer-reviewed

Toshihiro Endo, Yasunori Sugimoto, Kyozaburo Takeda, Kenji Shiraishi

Synthetic Metals　98　(3)　161-172　1999/01/01
Publisher: Elsevier BV
DOI： 10.1016/S0379-6779(98)00157-X 　

ISSN： 0379-6779
Theoretical investigations of adsorption behavior on GaAs(001) surfaces Peer-reviewed

T Ito, K Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　37　(8)　4234-4243　1998/08

ISSN： 0021-4922
Reflectance difference spectra calculations of GaAs(001) As- and Ga-rich reconstruction surface structures Peer-reviewed

M Murayama, K Shiraishi, T Nakayama

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS　37　(7)　4109-4114　1998/07

ISSN： 0021-4922
Theoretical study of the band offset at silicon-oxide/silicon interfaces with interfacial defects Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi

Surface Science　407　(1-3)　133-139　1998/06/10
Publisher: Elsevier
DOI： 10.1016/S0039-6028(98)00157-5 　

ISSN： 0039-6028
Electron counting Monte Carlo simulation of the structural change of the GaAs(001)-c(4x4) surface during Ga predeposition Peer-reviewed

T Ito, K Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS　37　(3A)　L262-L264　1998/03
Ga-adatom-induced As rearrangement during GaAs epitaxial growth: Self-surfactant effect Peer-reviewed

K Shiraishi, T Ito

PHYSICAL REVIEW B　57　(11)　6301-6304　1998/03

ISSN： 1098-0121

eISSN： 1550-235X
First-principles study of photoluminescence from silicon/silicon-oxide interfaces Peer-reviewed

H Kageshima, K Shiraishi

MATERIALS AND DEVICES FOR SILICON-BASED OPTOELECTRONICS　486　337-342　1998

ISSN： 0272-9172
First-principles study of interfacial reaction atomic process at silicon oxidation Peer-reviewed

H Kageshima, K Shiraishi

MICROSCOPIC SIMULATION OF INTERFACIAL PHENOMENA IN SOLIDS AND LIQUIDS　492　195-200　1998

ISSN： 0272-9172
A Theoretical Investigation of the Potential for Inter-Surface Migration of Ga Adatoms between GaAs(001) and (111)B Surfaces.

Ito Tomonori, Shiraishi Kenji, Kageshima Hiroyuki, Suzuki Yasuo Y.

Japanese Journal of Applied Physics　37　(5)　L488-L491　1998
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/jjap.37.L488 　

ISSN： 0021-4922

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The potential for inter-surface migration of Ga adatoms between GaAs(001)-(2× 4) and GaAs(111)B-(√{19}× √{19}) or -(2× 2) is theoretically investigated. We used empirical interatomic potential and an energy term as a function of the number of electrons remaining in the Ga dangling bonds. The calculated results indicate that the lattice sites on the (001)-(2× 4)β 2 surface are more favorable for Ga adatoms than those on the (111)B-(√{19}× √{19}) and -(2× 2) surfaces. This is because the formation of Ga-Ga dimers in the missing dimer rows on the (001)-(2× 4)β 2 surface suppresses the number of electrons remaining in the Ga dangling bonds. These results suggest that Ga atoms favorably adsorb on the (001) top surface and that Ga atoms impinging on the (111)B side surface basically diffuse to the (001) top surface so long as both top and side surfaces are single-domain structures. This conclusion is consistent with some aspects of other experimental studies.
Theoretical Investigation of the Adsorption Behavior of Si Adatoms on GaAs(001)-(2*4) Surfaces.

Shiraishi Kenji, Ito Tomonori

Japanese Journal of Applied Physics　37　(10)　L1211-L1213　1998
Publisher: The Japan Society of Applied Physics
DOI： 10.1143/jjap.37.L1211 　

ISSN： 0021-4922

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We theoretically investigate the adsorption behavior of Si adatoms on GaAs(001)-(2× 4) surfaces by ab initio calculations. The calculated results show that Si adatoms tend to be incorporated in the missing dimer trench when the Si coverage is small. Whereas favorable Si adsorption sites change from the missing dimer trench to the upper As dimers as Si coverage increases. This coverage dependence of Si adsorption sites is qualitatively consistent with recent experiments. Moreover, we comment on the mechanism that governs the adsorption behavior of Si adatoms on GaAs surfaces.
Theoretical studies of the molecular and electronic structures of polyarsine Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　57　(12)　6989-6997　1998

DOI： 10.1103/PhysRevB.57.6989 　

ISSN： 1550-235X 1098-0121
First-Principles Study on Electronic Structures of Protein Nanotubes Peer-reviewed

Katsuhiko Fukasaku, Kyozaburo Takeda, Kenji Shiraishi

Journal of the Physical Society of Japan　67　(11)　3751-3760　1998
Publisher: Physical Society of Japan
DOI： 10.1143/JPSJ.67.3751 　

ISSN： 0031-9015
First-principles study of oxide growth on si(100) surfaces and at sio2/si(100) interfaces Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi

Physical Review Letters　81　(26)　5936-5939　1998

DOI： 10.1103/PhysRevLett.81.5936 　

ISSN： 1079-7114 0031-9007
Theoretical investigation of inter-surface diffusion on non-planar GaAs surfaces Peer-reviewed

Kenji Shiraishi, Yasuo Y. Suzuki, Hiroyuki Kageshima, Tomonori Ito

Applied Surface Science　130-132　431-435　1998
Publisher: Elsevier Sci B.V.
DOI： 10.1016/S0169-4332(98)00096-8 　

ISSN： 0169-4332
Silicon-kicking-out mechanism in initial oxide formation on hydrogen-terminated silicon (100) surfaces Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi

Applied Surface Science　130-132　176-181　1998
Publisher: Elsevier Sci B.V.
DOI： 10.1016/S0169-4332(98)00046-4 　

ISSN： 0169-4332
A theoretical investigation of stable lattice sites for In adatoms on GaAs(001)-(2x4) surface Peer-reviewed

T Ito, K Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS　36　(11B)　L1525-L1527　1997/11

ISSN： 0021-4922
Theoretical investigations of initial growth process on GaAs(001) surfaces Peer-reviewed

Tomonori Ito, Kenji Shiraishi

Surface Science　386　(1-3)　241-244　1997/10/01
Publisher: Elsevier
DOI： 10.1016/S0039-6028(97)00320-8 　

ISSN： 0039-6028
Microscopic mechanism for SiO2/Si interface passivation: Si=O double bond formation Peer-reviewed

H. Kageshima, K. Shiraishi

Surface Science　380　(1)　61-65　1997/05/01
Publisher: Elsevier
DOI： 10.1016/S0039-6028(96)01568-3 　

ISSN： 0039-6028
Quantum mechanical approach to semiconductor thin film growth - Playing catch of electrons on the surface

Tomonori Ito, Kenji Shiraishi

NTT R and D　46　(8)　749-757　1997

ISSN： 0915-2326
Momentum-matrix-element calculation using pseudopotentials Peer-reviewed

Hiroyuki Kageshima, Kenji Shiraishi

Physical Review B - Condensed Matter and Materials Physics　56　(23)　14985-14992　1997

DOI： 10.1103/PhysRevB.56.14985 　

ISSN： 1550-235X 1098-0121
Electronic Structures of Protein Nanotubes Peer-reviewed

Katsuhiko Fukasaku, Kyozaburo Takeda, Kenji Shiraishii

Journal of the Physical Society of Japan　66　(11)　3387-3390　1997
Publisher: Physical Society of Japan
DOI： 10.1143/JPSJ.66.3387 　

ISSN： 1347-4073 0031-9015

eISSN： 1347-4073
The stability of a GaAs(001)-(2 × 4) surface with Si adatoms Peer-reviewed

Kiyotaka Komoku, Kenji Shiraishi, Tomonori Ito, Iwao Teramoto

Applied Surface Science　121-122　175-178　1997
Publisher: Elsevier
DOI： 10.1016/S0169-4332(97)00282-1 　

ISSN： 0169-4332
Theoretical investigations of stable growth sites on GaAs(001) surfaces Peer-reviewed

Tomonori Ito, Kenji Shiraishi

Applied Surface Science　121-122　171-174　1997
Publisher: Elsevier
DOI： 10.1016/S0169-4332(97)00281-X 　

ISSN： 0169-4332
Atomic and electronic structures of surface kinks on GaAs(001) surfaces Peer-reviewed

Kenji Shiraishi, Tomonori Ito

Applied Surface Science　121-122　98-101　1997
Publisher: Elsevier
DOI： 10.1016/S0169-4332(97)00264-X 　

ISSN： 0169-4332
A theoretical investigation of migration potentials of Ga adatoms near step edges on GaAs(001)-c(4x4) surface Peer-reviewed

T Ito, K Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS　35　(8B)　L1016-L1018　1996/08

ISSN： 0021-4922
A theoretical investigation of migration potentials of ga adatoms near kink and step edges on GaAs(001)-(2x4) surface Peer-reviewed

T Ito, K Shiraishi

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS　35　(8A)　L949-L952　1996/08

ISSN： 0021-4922
First principles study of arsenic incorporation on a GaAs (001) surface during MBE growth Peer-reviewed

K Shiraishi, T Ito

SURFACE SCIENCE　357　(1-3)　451-454　1996/06

DOI： 10.1016/0039-6028(96)00198-7 　

ISSN： 0039-6028

eISSN： 1879-2758
A Monte Carlo simulation study on the structural change of the GaAs(001) surface during MBE growth Peer-reviewed

T Ito, K Shiraishi

SURFACE SCIENCE　357　(1-3)　486-489　1996/06

DOI： 10.1016/0039-6028(96)00207-5 　

ISSN： 0039-6028

eISSN： 1879-2758
Theoretical Studies on Electronic Structures of Polypeptide Chains Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Journal of the Physical Society of Japan　65　(2)　421-438　1996/02/15
Publisher: Physical Society of Japan
DOI： 10.1143/jpsj.65.421 　

ISSN： 0031-9015

eISSN： 1347-4073

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Electronic structures of polypeptide chains are theoretically studied.To extract the electronic tendency and/or electronic functions of individualamino acids, twelve kinds of homopolypeptide chains, which are formed bya single kind of amino acids, are considered, and their electronic structuresare investigated by the first-principle band calculation. Polypeptide chains have the potential to be a semiconductor havinga wide band gap of 3 ∼5 eV. Their band-edge states are basically theπ electronic states and can delocalize along the peptide backbone. Thedegree of the delocalization depends on the kind of constituent amino acidsand also the orientation of the amino acid side chains against the peptidebackbone. We also investigate how the random alignment of amino acids affectsthe band-edge electronic structures by using the coherent potential approximationapproach. In accordance with the kind of aligned amino acids, the aperiodicityin the alignment produces amalgamated electronic states so as to annihilatethe individual amino acid's electronic identity, or produces persistentstates in order to maintain their electronic characteristics.
First-principles calculations of surface adsorption and migration on GaAs surfaces Peer-reviewed

Kenji Shiraishi

Thin Solid Films　272　(2)　345-363　1996/01/15
Publisher: Elsevier
DOI： 10.1016/0040-6090(95)06958-5 　

ISSN： 0040-6090
Method for calculating momentum matrix elements with pseudopotentials

H. Kageshima, K. Shiraishi

Japanese Journal of Applied Physics, Part 2: Letters　35　(12 A)　L1605-L1607　1996
Publisher: JJAP
DOI： 10.1143/jjap.35.l1605 　

ISSN： 0021-4922
Theoretical investigation of adsorption behavior during molecular beam epitaxy growth of GaAs: ab initio based microscopic calculation Peer-reviewed

Kenji Shiraishi, Tomonori Ito

Journal of Crystal Growth　150　(1)　158-162　1995
Publisher: Elsevier Science B.V.
DOI： 10.1016/0022-0248(95)80199-M 　

ISSN： 0022-0248
A Monte Carlo simulation study for adatom migration and resultant atomic arrangements in AlxGa1-xAs on a GaAs(001) surface Peer-reviewed

Tomonori Ito, Kenji Shiraishi, Takahisa Ohno

Applied Surface Science　82-83　(C)　208-213　1994/12/02
Publisher: Elsevier BV
DOI： 10.1016/0169-4332(94)90218-6 　

ISSN： 0169-4332
NOVEL CORE EFFECTS IN CS/GAAS(110) OVERLAYERS - ADSORPTION-INDUCED BUCKLING ENHANCEMENT Peer-reviewed

T OHNO, K SHIRAISHI

SOLID STATE COMMUNICATIONS　92　(5)　397-400　1994/11

ISSN： 0038-1098

eISSN： 1879-2766
Electronic structures and optical properties of silicon low-dimensional systems:Guiding principles for designing silicon light-emitting materials

SHIRAISHI Kenji, OGAWA Tetsuo, OHNO Takahisa, TAKEDA Kyozaburo, KANEMITSU Yoshihiko

OYOBUTURI　63　(10)　994-1002　1994
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/oubutsu1932.63.994 　

ISSN： 0369-8009
Theoretical possibility of stage corrugation in Si and Ge analogs of graphite Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Physical Review B　50　(20)　14916-14922　1994

DOI： 10.1103/PhysRevB.50.14916 　

ISSN： 0163-1829
Exciton confinement on a spherical shell: Visible photoluminescence from oxidized Si and Ge nanoballs Peer-reviewed

Yoshihiko Kanemitsu, Tetsuo Ogawa, Kenji Shiraishi, Kyozaburo Takeda

Journal of Luminescence　60-61　(C)　337-339　1994

DOI： 10.1016/0022-2313(94)90159-7 　

ISSN： 0022-2313
Photocreated metastable states in polysilanes Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi, Michiya Fujiki, Michio Kondo, Kazuo Morigaki

Physical Review B　50　(8)　5171-5179　1994

DOI： 10.1103/PhysRevB.50.5171 　

ISSN： 0163-1829
A MONTE-CARLO SIMULATION STUDY OF ADATOM MIGRATION ON A GAAS (001) SURFACE Peer-reviewed

T ITO, K SHIRAISHI, T OHNO

ADVANCED MATERIALS '93, III - A & B　16　(A-B)　299-302　1994
SURFACE-DIFFUSION OF A CATION ADATOM ON A GAAS(001)-(2X4) SURFACE Peer-reviewed

T OHNO, K SHIRAISHI, T ITO

GROWTH, PROCESSING, AND CHARACTERIZATION OF SEMICONDUCTOR HETEROSTRUCTURES　326　27-32　1994

ISSN： 0272-9172
Coverage dependence of migration potential of cation adatoms on GaAs(001)-(2 × 4) surface Peer-reviewed

Kenji Shiraishi, Tomonori Ito, Takahisa Ohno

Solid State Electronics　37　(4-6)　601-604　1994
Publisher: Elsevier BV
DOI： 10.1016/0038-1101(94)90256-9 　

ISSN： 0038-1101
Photocreated metastable state in organopolysilanes Peer-reviewed

M. Kondo, K. Morigaki, K. Takeda, K. Shiraishi, M. Fujiki

Journal of Non-Crystalline Solids　164-166　(2)　1267-1270　1993/12/02

DOI： 10.1016/0022-3093(93)91232-R 　

ISSN： 0022-3093
Visible photoluminescence from oxidized Si nanometer-sized spheres: Exciton confinement on a spherical shell Peer-reviewed

Yoshihiko Kanemitsu, Tetsuo Ogawa, Kenji Shiraishi, Kyozaburo Takeda

Physical Review B　48　(7)　4883-4886　1993

DOI： 10.1103/PhysRevB.48.4883 　

ISSN： 0163-1829
Computer‐Aided Materials Design for semiconductors Peer-reviewed

Tomonori Ito, Takahisa Ohno, Kenji Shiraishi, Eiichi Yamaguchi

Advanced Materials　5　(3)　198-206　1993

DOI： 10.1002/adma.19930050308 　

ISSN： 1521-4095 0935-9648
Electronic structure of silicon-oxygen high polymers Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Solid State Communications　85　(4)　301-305　1993
Publisher: Elsevier BV
DOI： 10.1016/0038-1098(93)90020-N 　

ISSN： 0038-1098
Electronic structure of chain-like polystannane Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Chemical Physics Letters　195　(2-3)　121-126　1992/07/17

DOI： 10.1016/0009-2614(92)86123-Y 　

ISSN： 0009-2614
First-principles calculation of the migration energy of a Ga adatom on an As-stabilized GaAs(001) surface Peer-reviewed

Kenji Shiraishi

Applied Surface Science　60-61　(C)　210-214　1992

DOI： 10.1016/0169-4332(92)90418-W 　

ISSN： 0169-4332
Carbon in III-V Compounds: A Theoretical Approach Peer-reviewed

Markus Weyers, Kenji Shiraishi

Japanese Journal of Applied Physics　31　(8 R)　2483-2487　1992

DOI： 10.1143/JJAP.31.2483 　

ISSN： 1347-4065 0021-4922
Intrinsic origin of visible light emission from silicon quantum wires: Electronic structure and geometrically restricted exciton Peer-reviewed

Takahisa Ohno, Kenji Shiraishi, Tetsuo Ogawa

Physical Review Letters　69　(16)　2400-2403　1992

DOI： 10.1103/PhysRevLett.69.2400 　

ISSN： 0031-9007
Ga adatom diffusion on an As-stabilized GaAs(001) surface via missing As dimer rows: First-principles calculation Peer-reviewed

Kenji Shiraishi

Applied Physics Letters　60　(11)　1363-1365　1992
Publisher: AIP Publishing
DOI： 10.1063/1.107292 　

ISSN： 0003-6951

eISSN： 1077-3118
First-principles calculations on adiabatic potential surfaces of hydrogen atoms in polysilane Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties　65　(3)　535-552　1992
Publisher: Informa UK Limited
DOI： 10.1080/13642819208207648 　

ISSN： 1364-2812

eISSN： 1463-6417
First Principle Calculation of the DX-Center Ground-States in GaAs, AlxGa1-xAs Alloys and AlAs/GaAs Superlattices Peer-reviewed

Eiichi Yamaguchi, Kenji Shiraishi, Takahisa Ohno

Journal of the Physical Society of Japan　60　(9)　3093-3107　1991
Publisher: Physical Society of Japan
DOI： 10.1143/JPSJ.60.3093 　

ISSN： 1347-4073 0031-9015

eISSN： 1347-4073
1ST-PRINCIPLES STUDY OF SULFUR PASSIVATION OF GAAS(001) SURFACES Peer-reviewed

T OHNO, K SHIRAISHI

PHYSICAL REVIEW B　42　(17)　11194-11197　1990/12

ISSN： 1098-0121

eISSN： 1550-235X
VALENCE BAND OFFSETS OF THE INXGA1-XAS/GAAS STRAINED-LAYER SUPERLATTICE Peer-reviewed

K SHIRAISHI, T OHNO

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS　29　(4)　L556-L558　1990/04

ISSN： 0021-4922
Electronic structure of an InAs monomolecular plane in GaAs Peer-reviewed

Kenji Shiraishi, Eiichi Yamaguchi

Physical Review B　42　(5)　3064-3068　1990

DOI： 10.1103/PhysRevB.42.3064 　

ISSN： 0163-1829
First-principles study of sulfur passivation of GaAs(001) surfaces Peer-reviewed

Takahisa Ohno, Kenji Shiraishi

Physical Review B　42　(17)　11194-11197　1990

DOI： 10.1103/PhysRevB.42.11194 　

ISSN： 0163-1829
A New Slab Model Approach for Electronic Structure Calculation of Polar Semiconductor Surface Peer-reviewed

Kenji Shiraishi

journal of the physical society of japan　59　(10)　3455-3458　1990
Publisher: Physical Society of Japan
DOI： 10.1143/JPSJ.59.3455 　

ISSN： 1347-4073 0031-9015

eISSN： 1347-4073
Theoretical Study on the Electronic Structure of Si-Ge Copolymers Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi, Nobuo Matsumoto

Journal of the American Chemical Society　112　(13)　5043-5052　1990
Publisher: American Chemical Society (ACS)
DOI： 10.1021/ja00169a007 　

ISSN： 1520-5126 0002-7863
Electronic structure of Si-skeleton materials Peer-reviewed

Kyozaburo Takeda, Kenji Shiraishi

Physical Review B　39　(15)　11028-11037　1989

DOI： 10.1103/PhysRevB.39.11028 　

ISSN： 0163-1829
Band structures and antiferromagnetism of (La1−xSrx)2CuO4 Peer-reviewed

A. Oshiyama, K. Shiraishi, T. Nakayama, N. Shima, H. Kamimura

Physica C: Superconductivity and its Applications　153-155　1235-1236　1988

DOI： 10.1016/0921-4534(88)90258-4 　

ISSN： 0921-4534
Spin-polarized electronic structures of La2CuO4 Peer-reviewed

Kenji Shiraishi, Atsushi Oshiyama, Nobuyuki Shima, Takashi Nakayama, Hiroshi Kamimura

Solid State Communications　66　(6)　629-632　1988
Publisher: Elsevier BV
DOI： 10.1016/0038-1098(88)90222-0 　

ISSN： 0038-1098
LSD CALCULATION OF ELECTRONIC-STRUCTURE OF HIGH-TC SUPERCONDUCTOR - LA-SR-CU-O SYSTEMS Peer-reviewed

K SIRAISHI, A OSHIYAMA, N SHIMA, T NAKAYAMA, R SAITO, H KAMIMURA

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS　26　983-984　1987

ISSN： 0021-4922
Electronic Structure of Metal-Semiconductor Superlattice Peer-reviewed

Kenji Shiraishi, Hiroshi Kamimura

Journal of the Physical Society of Japan　55　(5)　1716-1727　1986
Publisher: Physical Society of Japan
DOI： 10.1143/JPSJ.55.1716 　

ISSN： 1347-4073 0031-9015

eISSN： 1347-4073

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Misc. 162

GaN有機金属気相成長におけるデジタルツイン開発の現状（特集「エピタキシャル成長の量子論における新展開：シミュレーションからデジタルツインへ」） Peer-reviewed

草場彰, 寒川義裕, 久保山哲二, 新田州吾, 白石賢二, 押山淳

日本結晶成長学会誌　50　(1)　50-1-05　2023/04/28
Publisher: 日本結晶成長学会
DOI： 10.19009/jjacg.50-1-05 　
Ab initio study for orientation dependence of band alignments at 4H-SiC/SiO₂ interface

松田隼, 秋山亨, 畠山哲夫, 白石賢二, 中山隆史

応用物理学会春季学術講演会講演予稿集(CD-ROM)　70th　2023

ISSN： 2436-7613
First-principles Study on Silicon Emission from Interface into Oxide during Silicon Thermal Oxidation

影島博之, 秋山亨, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　70th　2023

ISSN： 2436-7613
Hybrid-density functional calculation study for orientation dependence of band alignments at 4H-SiC/SiO₂ interface

松田隼, 秋山亨, 畠山哲夫, 白石賢二, 中山隆史

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　84th　2023

ISSN： 2758-4704
Ab initio study for reaction of nitrogen oxide and NH₃ at 4H-SiC/SiO₂ interface

秋山亨, 清水紀志, 伊藤智徳, 影島博之, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　69th　2022

ISSN： 2436-7613
Ab initio study for orientation dependence of nitrogen incorporation at 4H-SiC/SiO₂ interface

秋山亨, 清水紀志, 伊藤智徳, 影島博之, 白石賢二

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　82nd　2021

ISSN： 2758-4704
Theoretical study for the effect of wet oxidants on the oxidation reactions at 4H-SiC/SiO₂ interface

清水紀志, 秋山亨, PRADIPTO Abdul Muizz, 中村浩次, 伊藤智徳, 影島博之, 植松真司, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　67th　2020
AlONゲート絶縁膜へのHf添加によるホールリーク抑制の物理的起源

名倉拓哉, 長川健太, 洗平昌晃, 洗平昌晃, 細井卓治, 渡部平司, 押山淳, 白石賢二, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　66th　2019

ISSN： 2758-4704
AlONゲート絶縁膜へのHf原子混入効果に関する理論的研究

名倉拓哉, 長川健太, 洗平昌晃, 洗平昌晃, 細井卓治, 渡部平司, 押山淳, 白石賢二, 白石賢二

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　79th　2018

ISSN： 2758-4704
高温SiO₂の動特性の酸素濃度依存性

矢島雄司, 白石賢二, 白石賢二, 遠藤哲郎, 遠藤哲郎, 影島博之, 影島博之

応用物理学会春季学術講演会講演予稿集(CD-ROM)　65th　2018

ISSN： 2758-4704
Si熱酸化過程の面方位依存性に関する理論的研究

名倉拓哉, 川内伸悟, 長川健太, 白川裕規, 洗平昌晃, 洗平昌晃, 洗平昌晃, 影島博之, 影島博之, 遠藤哲郎, 遠藤哲郎, 遠藤哲郎, 白石賢二, 白石賢二, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　64th　2017

ISSN： 2758-4704
SiO₂の高温動特性に対するSiOの効果の検討

矢島雄司, 影島博之, 白石賢二, 遠藤哲郎, 影島博之, 白石賢二, 遠藤哲郎

応用物理学会春季学術講演会講演予稿集(CD-ROM)　64th　2017

ISSN： 2758-4704
縦型BC-MOSFETのSi熱酸化過程における圧縮歪みと面方位依存性に関する理論的研究

川内伸悟, 白川裕規, 長川健太, 洗平昌晃, 洗平昌晃, 洗平昌晃, 影島博之, 影島博之, 遠藤哲郎, 遠藤哲郎, 遠藤哲郎, 白石賢二, 白石賢二, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　64th　2017

ISSN： 2758-4704
4H-SiC/SiO₂界面におけるウェット酸化反応過程に関する理論的検討

堀真輔, 秋山亨, 中村浩次, 伊藤智徳, 影島博之, 植松真司, 白石賢二

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　78th　2017
V-MOSFETにおけるSi/SiO₂(001)界面における熱酸化過程,水素アニール効果の歪み依存性の第一原理計算による考察

川内伸悟, 白川裕規, 洗平昌晃, 洗平昌晃, 洗平昌晃, 影島博之, 影島博之, 遠藤哲郎, 遠藤哲郎, 白石賢二, 白石賢二, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　63rd　2016

ISSN： 2758-4704
Siピラーの酸化におけるミッシングSiとSi放出機構の拡張

影島博之, 影島博之, 白石賢二, 白石賢二, 遠藤哲郎, 遠藤哲郎

応用物理学会春季学術講演会講演予稿集(CD-ROM)　63rd　2016

ISSN： 2758-4704
MONOS型メモリにおける絶縁膜中の原子欠陥に関する第一原理計算

白川裕規, 洗平昌晃, 神谷克政, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　62nd　2015
10aAS-1 Theoretical Study of Proton diffusion in SiC-MOS device

Shirakawa H., Kamiya K., Watanabe H., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　69　(2)　674-674　2014/08/22
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
7pAH-2 Theoretical Studies on Edge Termination Effects of Silicene and Germanen Ribbons

Shiraishi K., Shirakawa H., Tanaya S., Hatsugai Y.

Meeting abstracts of the Physical Society of Japan　69　(2)　468-468　2014/08/22
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
8aAV-2 Theoretical Study of Electron Transportation in Nanoscale Channel

Fujita G., Shiokawa T., Takada Y., Konabe S., Muraguchi M., Yamamoto T., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　69　(2)　473-473　2014/08/22
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Theoretical Study of Electron Transportation in Nanoscale Channel

Fujita G., Shiokawa T., Takada Y., Konabe S., Muraguchi M., Yamamoto T., Endoh T., Hatsugai Y., Shiraishi K.

Technical report of IEICE. SDM　114　(88)　55-58　2014/06/19
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We calculate electron transportation of quantum-classical crossover region in the Nano scale channel by using "multi-electron wave packet" picture. Especially, we study the effect of long-range Coulomb interaction and external electric field by solving one-dimensional Hartree-Fock equation. As a result, electric field has an effect of impressing expanse of wave packet not only one-electron wave packet but also ten-electrons wave packet. Moreover, this effect is sensitively depending on the strength of the electric field.
Atomistic study of Nitrogen and Hydrogen incorporation effect in Si-rich SiO_2

Shirakawa Hiroki, Yamaguchi Keita, Kamiya Katsumasa, Shiraishi Kenji

Technical report of IEICE. SDM　114　(88)　49-53　2014/06/19
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Charge trapping memories such as the MONOS (Metal-Oxide-Nitride-Oxide-Semiconductor) type memories naturally have the characteristic for making the MLC (Multi Level Cell), 3D-structure, and high-density integration. About charge trapping layers in MONOS type memories, it has been reported that many O and N atoms are incorporated and electron occupied defects are confirmed near SiO_2/SiN interfaces. Yamaguchi et al. reported the atomistic mechanism during Program/Erase (P/E) cycle in SiN layer. However, atomistic behavior of defects in SiO_2 layer during P/E cycle is not elucidated. Thus, we investigate N and H incorporation effects in Si-rich SiO_2 by using first principle calculation.
First-Principles Simulation on Electron Scattering Process of Magnetoresistance Memory

ARAIDAI Masaaki, YAMAMOTO Takahiro, SHIRAISHI Kenji

IEICE technical report. Component parts and materials　114　(57)　47-50　2014/05/28
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Magnetoresistance memory is expected as emerging memory device due to the desired functions such as non-volatility, fast operation, and high endurance. Especially, magnetoresistance memory with switching mechanism by spin-polarized currents attracts much attention. In this work, we investigated the current-induced magnetization switching in an Fe/MgO(001)/Fe magnetic tunnel junction using non-equilibrium first-principles calculations. We found that the change in the magnetization configuration from antiparallel to parallel can be realized with a lower electrical power than that from parallel to antiparallel. From detailed analyses of the density of states subject to a finite bias voltage, we clarified that the asymmetric behavior originates from the difference in the electron scattering processes between switching directions.
First-Principles Simulation on Electron Scattering Process of Magnetoresistance Memory

ARAIDAI Masaaki, YAMAMOTO Takahiro, SHIRAISHI Kenji

IEICE technical report. Electron devices　114　(56)　47-50　2014/05/28
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Magnetoresistance memory is expected as emerging memory device due to the desired functions such as non-volatility, fast operation, and high endurance. Especially, magnetoresistance memory with switching mechanism by spin-polarized currents attracts much attention. In this work, we investigated the current-induced magnetization switching in an Fe/MgO(001)/Fe magnetic tunnel junction using non-equilibrium first-principles calculations. We found that the change in the magnetization configuration from antiparallel to parallel can be realized with a lower electrical power than that from parallel to antiparallel. From detailed analyses of the density of states subject to a finite bias voltage, we clarified that the asymmetric behavior originates from the difference in the electron scattering processes between switching directions.
29pAK-3 Physical origin of edge states in hydrogen terminated silicene ribbons

Tanaya Sho, Konabe Satoru, Shiraishi Kenji, Hatsugai Yasuhiro

Meeting abstracts of the Physical Society of Japan　69　(1)　854-854　2014/03/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
27aAU-11 Optical characterization of lithography-fabricated Si nanowire-array

Tsukamoto Chikuma, Sakurai Yoko, Ohmori Kenji, Yamada Keisaku, Kakushima Kuniyuki, Iwai Hiroshi, Shiraishi Kenji, Nomura Shintaro

Meeting abstracts of the Physical Society of Japan　69　(1)　689-689　2014/03/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
28pPSA-35 Effect of Spin-Orbit Interactions on Electron Transport Properties of GeSbTe Phase-Change Memory Device

Araidai M., Kato S., Yamamoto T., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　69　(1)　886-886　2014/03/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
第一原理計算による抵抗変化型メモリの動作機構の研究

神谷克政, YANG Moon Young, MAGYARI-KOPE Blanka, NISHI Yoshio, 白石賢二

応用物理学会春季学術講演会講演予稿集(CD-ROM)　61st　2014
Electronic states of bilayer silicene based on a multi-orbital tight-binding model

Tanaya Sho, Konabe Satoru, Shiraishi Kenji, Hatsugai Yasuhiro

Meeting abstracts of the Physical Society of Japan　68　(2)　755-755　2013/08/26
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
First-Principles Study on Current-Induced Magnetization Switching of Magnetoresistive Memory Device

Araidai M., Yamamoto T., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　68　(2)　621-621　2013/08/26
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Guiding principles of Long Lifespan Archive Memory using MONOS type Memory

Shirakawa Hiroki, Yamaguchi Keita, Kamiya Katsumasa, Shiraishi Kenji

Technical report of IEICE. SDM　113　(87)　43-46　2013/06/18
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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There is an increased demand for digital technology in archival storage infrastructure. Therefore, a long lifespan archive memory with・high density integration is inevitable. MONOS (Metal-Oxide-Nitride-Oxide-Semiconductor) type memories have attracted a great attention for the future high density integration non-volatile memories. It is known that MONOS type memories show two types of structural changes in general. One is related to N vacancy defects in Silicon Nitride. These types of defects cause a reversible structural change during Program/Erase (P/E) cycles which is suitable for devices with high P/E endurance. The other is the defect related to excess O atoms in Silicon Nitride. These defects cause an irreversible and a large structural change during P/E cycles, since meta-stable state structure appears after P/E operation. This type of structural change is not suited for high P/E endurance memories. However, it is suitable for a long lifespan archive memory. Moreover, a long lifespan archive memory is essentially read-only-memory (ROM), which does not require the high P/E cycles endurance. In this sense, the guiding principles for a long lifespan ROM is much different from the well-known memories such as flash memories. We focus our attention on this point, and our present calculations clearly show that MONOS-type memories with O related defects reveal large and irreversible structural change upon carrier injection, indicating that MONOS is one of the most promising high density archive memories.
26pPSA-22 First-Principles Study on Structure and Electron Transport Properties of Phase-Change Memory Device

Araidai M., Kato S., Yamamoto T., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　68　(1)　975-975　2013/03/26
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
27aXJ-10 Edge states of graphene and silicene ribbons based on a multi-orbital tight-binding model

Tanaya Sho, Hamamoto Yuji, Konabe Satoru, Shiraishi Kenji, Hatsugai Yasuhiro

Meeting abstracts of the Physical Society of Japan　68　(1)　925-925　2013/03/26
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
26pXQ-4 Effect of Coulomb Interactions on the Multielectron Wave Packet Dynamics of Circular Current

Shiokawa T., Fujita G., Takada Y., Konabe S., Muraguchi M., Yamamoto T., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　68　(1)　754-754　2013/03/26
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
26dXQ-3 Effect of Coulomb Interactions between Electrons in the Multielectron Wave Packet Dynamics with Spin Degrees of Freedom

Fujita G., Shiokawa T., Takada Y., Konabe S., Muraguchi M., Yamamoto T., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　68　(1)　754-754　2013/03/26
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
トレオニン合成酵素における反応特異性決定過程の理論解明

庄司光男, 庄司光男, 花岡恭平, 氏家謙, 田中弥, 梅田宏明, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行

日本蛋白質科学会年会プログラム・要旨集　13th　2013
超格子材料を用いた低電力動作相変化デバイス

森川貴博, 大柳孝純, 木下勝治, 田井光春, 秋田憲一, 高浦則克, 加藤重徳, 洗平昌晃, 神谷克政, 山本貴博, 白石賢二

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　74th　2013
4H-SiC表面のNO初期酸化過程の理論的検討

遠藤賢太郎, 丸山翔太郎, 加藤重徳, 長川健太, 神谷克政, 白石賢二, 白石賢二

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　74th　2013
4H-SiCの熱酸化速度の理論的研究-Si面とC面の酸化速度の相違-

丸山翔太郎, 遠藤健太郎, 長川健太, 神谷克政, 白石賢二, 白石賢二

応用物理学会秋季学術講演会講演予稿集(CD-ROM)　74th　2013
トレオニン合成酵素における反応特異性についての理論的解明

庄司光男, 氏家謙, 田中弥, 花岡恭平, 梅田梅田, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行

日本生化学会大会(Web)　86th　2013
分子動力学法によるトレオニン合成酵素の基質結合自由エネルギー計算

氏家謙, 田中弥, 花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行

日本蛋白質科学会年会プログラム・要旨集　13th　2013
トレオニン合成酵素における反応特異性決定過程の理論解明

庄司光男, 庄司光男, 花岡恭平, 氏家謙, 田中弥, 梅田宏明, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行

日本蛋白質科学会年会プログラム・要旨集　13th　2013
分子動力学法によるトレオニン合成酵素の反応特異性についての理論的解明

氏家謙, 田中弥, 花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行

日本生化学会大会(Web)　86th　2013
21aFB-10 Wave Packet Dynamics in One-Dimensional Nonuniform Potential

Shiokawa T., Fujita G., Takada Y., Konabe S., Muraguchi M., Yamamoto T., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　67　(2)　653-653　2012/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
21aFB-9 The Effect of the Interaction between Electrons in the Multi-Electron Wave Packet Dynamics in Nano Structure

Fujita G., Shiokawa T., Takada Y., Konabe S., Muraguchi M., Yamamoto T., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　67　(2)　652-652　2012/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
27pCE-4 Applied electric field dependence of the wave packets dynsmics in the semiconductor nanostructure

Shiokawa T., Takada Y., Yoon Y. T., Iwata J. I., Konabe S., Arikawa M., Muraguchi M., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　67　(1)　757-757　2012/03/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
26pCJ-8 Theoretical study of wave packet dynamics in two-dimensional semiconductor nano-stuructures

Takada Y., Yoon Y. T., Shiokawa T., Iwata J. I., Konabe S., Arikawa M., Muraguchi M., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　67　(1)　747-747　2012/03/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
26pCJ-6 Thickness dependence of luminescence lifetime of Si nanolayer

Sakurai Y., Tayagaki T., Ohmori K., Yamada K., Kanemitsu Y., Shiraishi K., Nomura S.

Meeting abstracts of the Physical Society of Japan　67　(1)　746-746　2012/03/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
第一原理計算によるTiO₂抵抗変化型メモリの動作機構の研究

神谷克政, YANG Moon Young, PARK Seong-Geon, MAGYARI-KOPE Blanka, NISHI Yoshio, 丹羽正昭, 白石賢二

応用物理学関係連合講演会講演予稿集(CD-ROM)　59th　2012
4H-SiC初期酸化におけるDry酸化とWet酸化の相違の理論的考察

長川健太, 加藤重徳, 海老原康裕, 吉崎智浩, 神谷克政, 白石賢二

応用物理学関係連合講演会講演予稿集(CD-ROM)　59th　2012
4H-SiC表面のNO初期酸化過程の第一原理計算による検討

加藤重徳, 長川健太, 海老原康裕, 吉崎智浩, 神谷克政, 白石賢二

応用物理学関係連合講演会講演予稿集(CD-ROM)　59th　2012
光合成光化学系IIにおけるアンテナ部の光捕集機構についての理論的研究

田口真彦, 小松勇, 佐藤皓允, SO Eunseong, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二

日本分子生物学会年会プログラム・要旨集(Web)　35th　2012
光合成光捕集複合体IIにおける光励起状態についての理論的研究

田口真彦, 小松勇, 佐藤皓允, SO Eunseong, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二

日本生化学会大会(Web)　85th　2012
Enhancement of Current Density in Asymmetric Horn-Shaped Channel : Ensemble Monte-Carlo/Molecular Dynamics Simulation

KAMIOKA Takefumi, IMAI Hiroya, OHMORI Kenji, SHIRAISHI Kenji, KAMAKURA Yoshinari, WATANABE Takanobu

Technical report of IEICE. SDM　111　(281)　45-50　2011/11/10
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Effect of channel shape on nano-scale carrier transport is studied by using the ensemble Monte-Carlo/molecular dynamics method (EMC/MD). Carrier transport in horn-shaped asymmetric channel which widen from source to drain sides is simulated by comparing that in the conventional straight channels. The obtained conductance of the horn-shaped channels is larger than that of the straight channel, as a result of the enhancement of the carrier velocity. This can be attributed to the collimation effect of the asymmetric channel peculiar in the quasi-ballistic carrier transport regime.
21aTM-1 Multi-Body Effect of Electron Wave Packet Dynamics in the Nano Scale Structure using Suzuki-Trotter Method

Yoon Y. T., Shiokawa T., Takada Y., Iwata J-I., Konabe S., Arikawa M., Muraguchi M., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　66　(2)　666-666　2011/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
21aTM-2 Electron Wave Packet Dynamics in the Nano Scale Structure using Hartree-Fock Approximation

Shiokawa T., Takada Y., Yoon Y. T., Iwata J.-I., Konabe S., Arikawa M., Muraguchi M., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　66　(2)　666-666　2011/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
22aTM-8 Thickness Dependence of Electron-Hole Droplet Emission from Si nanolayers

Sakurai Y., Shiraishi K., Ohmori K., Yamada K., Nomura S.

Meeting abstracts of the Physical Society of Japan　66　(2)　679-679　2011/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
22aTM-3 Applied electric field dependence of the wave packets dynamics in the semiconductor

Takada Y., Yoon Y. T., Shiokawa T., Iwata J. I., Konabe S., Arikawa M., Muraguchi M., Endoh T., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　66　(2)　678-678　2011/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Photoluminescence and interface properties of Si nanolayers and nanowires

SAKURAI Yoko, OHMORI Kenji, YAMADA Keisaku, KAKUSHIMA Kuniyuki, IWAI Hiroshi, SHIRAISHI Kenji, NOMURA Shintaro

IEICE technical report　111　(114)　35-39　2011/06/27
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Photoluminescence (PL) and interface properties of Si nanolayers and nanowires have been investigated. We have observed PL peak shift due to quantum confinement effect in ultra thin SOI samples with thicknesses ranging from 2.7 to 25.2 nm. Furthermore, we have observed increase in PL intensities at higher temperature as compared with bulk Si due to enhanced electron-hole Coulomb interaction. We have optically detected changes in the interface defect density of Si nanowires depending on annealing ambient (with or without hydrogen) and temperature by analyzing PL spectra.
26aHD-7 Spin transfer torque in the wave packet dynamics

Arikawa M., Iwata J., Hatsugai Y., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　66　(1)　705-705　2011/03/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Theory of Workfunction Control of Silicides by Doping for Future Si-Nano-Devices based on Fundamental Physics of Why Silicides Exist in Nature

NAKAYAMA T., KAKUSHIMA K., NAKATSUKA O., MACHIDA Y., SOTOME S., MATSUKI T., OHMORI K., IWAI H., ZAIMA S., CHIKYOW T., SHIRAISHI K., YAMADA K.

IEICE technical report　110　(406)　5-8　2011/01/24
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have revealed by the first-principles calculations that the workfunction of silicide is controlled by the high-density dopant existing in the silicide itself, and the selective doping into Si or Ni site is essential to realize such control. In addition, we showed that these doping properties are closely related to fundamental physics of silicides ; why Ni_xSi_y exists and why Au_xSi_y not exists in nature. These findings might give a new guideline to design silicide-electrode contacts for future 10nm nano-devices.
Atomistic Guiding Principle for MONOS-type Memory Based on Designing Oxygen Chemical Potential

YAMAGUCHI Keita, OTAKE Akira, KAMIYA Katsumasa, SHIGETA Yasuteru, SHIRAISHI Kenji

IEICE technical report　110　(406)　21-24　2011/01/24
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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For the fabrication of highly scalable metal-oxide-nitride-oxide-semiconductor (MONOS) type memories, we propose a universal guiding principle, where the interfacial O chemical potential is designed to prevent the memory degradation, which is a result of the local collapse of the SiN layer. Our first principles calculations indicate that O-incorporated defects in the SiN layer of the MONOS-type memory cause irreversible structural changes, which leads to the local collapse of the SiN layer. To overcome this issue, we propose a skilful recipe to prevent the O incorporation into the SiN layer : an insert of a thin Si layer into the SiO_2 layer near SiO_2/SiN interface. This method leads to drastic lowering O chemical potential in the interface. Moreover, this proposal is a universal guiding principle to form the sharp and high quality oxide interfaces that are necessary to downsize devices.
AlN/GaN超格子の電子構造の第一原理計算による検討

神谷克政, 白石賢二, 嘉数誠

応用物理学関係連合講演会講演予稿集(CD-ROM)　58th　2011
第一原理計算を用いた窒化物半導体の変形ポテンシャルの算出

海老原康裕, 神谷克政, 白石賢二, 山口敦史

応用物理学関係連合講演会講演予稿集(CD-ROM)　58th　2011
4H-SiC表面の初期酸化過程の第一原理計算による検討

長川健太, 加藤重徳, 海老原康裕, 神谷克政, 白石賢二

応用物理学会学術講演会講演予稿集(CD-ROM)　72nd　2011
一酸化窒素還元酵素における基質結合状態についての理論的研究

庄司光男, 近藤大生, 花岡恭平, YANG Moonyoung, 梅田宏明, 神谷克政, 白石賢二

生化学　2011

ISSN： 0037-1017
Comprehensive Understanding of Oxygen Vacancy Induced Effective Work Function Modulation in High-k/Metal Gate Stacks

HOSOI Takuji, SAEKI Masayuki, KITA Yuki, OKU Yudai, ARIMURA Hiroaki, KITANO Naomu, SHIRAISHI Kenji, YAMADA Keisaku, SHIMURA Takayoshi, WATANABE Heiji

IEICE technical report　110　(274)　23-28　2010/11/04
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Effective work function of p-type gate electrodes on Hf-based high-k dielectrics is known to decrease after high temperature source/drain activation annealing for either poly-Si or metal gate. This effective work function change, called Fermi level pinning, is considered to be due to an interface dipole formation at high-k/ electrode interface originating from oxygen vacancy (V_O) generated in high-k layer. In this work, we experimentally verified that an energy gain of electron transfer from (V_O) defect level in high-k to electrode and reductant elements in high-k/metal gate stacks such as carbon an silicon atoms dominate (V_O) formation kinetics, and developed a guiding principle for gate-first high-k/metal gate stacks to control the effective work function.
Study on Collective Electron Motion in Si-Nano Dot Floating Gate MOS Capacitor

MURAGUCHI Masakazu, SAKURAI Yoko, TAKADA Yukihiro, NOMURA Shintaro, SHIRAISHI Kenji, IKEDA Mitsuhisa, MAKIHARA Katsunori, MIYAZAKI Seiichi, SHIGETA Yasuteru, ENDOH Tetsuo

IEICE technical report　110　(110)　319-324　2010/06/23
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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The efficiency and stability of electron injection from the electrode to the nano-structure is one of the most important issues for the future nano-electronic devices. In order to reveal the electron injection process to the nano-structure, we have investigated the transient current characteristics of Si-Nano Dot floating-gate memory. We have reported a collective motion of electrons between the two-dimensional electron gas and the nano-dot based on the measurement of the Si-Nano Dot floating gate Memory. In this study, by extending our conventional tunneling model, we propose the collective tunneling model, which supports the collective motion of electrons, and this insight is useful for designing future nano-electronic devices.
21aHV-13 The insight into electron tunneling process at the interface between two-dimensional electron gas and quantum dot

Muraguchi M., Takada Y., Sakurai Y., Nomura S., Shiraishi K., Makihara K., Ikeda M., Miyazaki S., Shigeta Y., Endoh T.

Meeting abstracts of the Physical Society of Japan　65　(1)　713-713　2010/03/01
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Theoretical Studies on the Characteristic Electronic Structures of In-Containint Nitride Semiconductors Based on the First Principles Calculations

SHIRAISHI Kenji, IWATA Jun-ichi, OBATA Teruaki, OSHIYAMA Atsushi

IEICE technical report　109　(289)　45-48　2009/11/12
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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In-containing nitride semiconductors exhibit characteristic behavior which can be ascribed to the large difference in the covalent radius between In and N atoms. We consider atomic and electronic structures of N mono-vacancies (V_N) in InGaN in detail by the first principles calculations. We find that the second nearest neighbor In-In interactions, which are not important in conventional semiconductors such as Si and InAs, are as crucial the nearest neighbor In-N interaction in In-related nitride semiconductors. Moreover, we clearly show that the strong second nearest neighbor In-In interactions in InN are the physical origin of the unusually narrow band gap of InN
Theoretical Studies on the Characteristic Electronic Structures of In-Containint Nitride Semiconductors Based on the First Principles Calculations

SHIRAISHI Kenji, IWATA Jun-ichi, OBATA Teruaki, OSHIYAMA Atsushi

IEICE technical report　109　(288)　45-48　2009/11/12
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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In-containing nitride semiconductors exhibit characteristic behavior which can be ascribed to the large difference in the covalent radius between In and N atoms. We consider atomic and electronic structures of N mono-vacancies (V_N) in InGaN in detail by the first principles calculations. We find that the second nearest neighbor In-In interactions, which are not important in conventional semiconductors such as Si and InAs, are as crucial the nearest neighbor In-N interaction in In-related nitride semiconductors. Moreover, we clearly show that the strong second nearest neighbor In-In interactions in InN are the physical origin of the unusually narrow band gap of InN
26aXG-13 光励起下における電子ガス-量子ドット結合系のC-V特性とI-V特性(量子ドット,領域4,半導体,メゾスコピック系・局在)

櫻井蓉子, 高田幸宏, 野村晋太郎, 白石賢二, 村口正和, 遠藤哲郎, 池田弥央, 牧原克典, 宮崎誠一

日本物理学会講演概要集　64　(2)　596-596　2009/08/18
Publisher: 一般社団法人日本物理学会
ISSN： 1342-8349
Importance of the Electronic State on the Electrode in Electron Tunneling Processes between the Electrode and the Quantum Dot

MURAGUCHI Masakazu, TAKADA Yukihiro, NOMURA Shintaro, ENDOH Testuo, SHIRAISHI Kenji

IEICE technical report　109　(98)　185-188　2009/06/17
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have revealed that the electronic states in the electrodes give a significant influence to the electron transport in nano-electronic devices. We have theoretically investigated the time-evolution of electron transport from a two-dimensional electron gas (2DEG) to a quantum dot (QD), where 2DEG represents the electrode in the nano-electronic devices. We clearly showed that the coherent electron transport is remarkably modified depending on the initial electronic state in the 2DEG. The electron transport from the 2DEG to the QD is strongly enhanced, when the initial state of the electron in the 2DEG is localized below the QD. We have proposed that controlling the electronic state in the electrodes could realize a new concept device function without modifying the electrode structures; that achieves a new controllable state in future nano-electronic devices.
28pVC-2 Quantum theoretical analysis of relations among atomic structures, electron states and physiological functions of proteins

Kamiya Katsumasa, Shigeta Yasuteru, Boero Mauro, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　64　(1)　372-372　2009/03/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
30pTX-1 Electronic states of the electron gas coupled with the quantum dots II

Takada Y., Sakurai Y., Muraguchi M., Ikeda M., Makihara K., Miyazaki S., Endoh T., Nomura S., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　64　(1)　712-712　2009/03/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
30pTX-3 Electron Dynamics in Electron Gas Coupled with Quantum Dots II

Muraguchi M., Endoh T., Sakurai Y., Nomura S., Takada Y., Shiraishi K., Ikeda M., Makihara K., Miyazaki S., Saito S.

Meeting abstracts of the Physical Society of Japan　64　(1)　713-713　2009/03/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
30pTX-2 Sweep Rate Dependence of C-V and I-V Characteristics of the Electron Gas Quantum Dots Coupled System

Sakurai Y., Nomura S., Shiraishi K., Muraguchi M., Endoh T., Ikeda M., Makihara K., Miyazaki S.

Meeting abstracts of the Physical Society of Japan　64　(1)　713-713　2009/03/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Mechanisms of Effective Work Function Modulation of Metal/Hf-based High-k Gate Stacks

WATANABE Heiji, KITA Yuki, HOSOI Takuji, SHIMURA Takayoshi, SHIRAISHI Kenji, NARA Yasuo, YAMADA Keisaku

IEICE technical report　108　(335)　21-25　2008/11/28
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We systematically investigated instability of the effective work function (WF) of metal/Hf-based high-k gate stacks by means of the flat-band voltage (V_<fb>) shift in capacitance-voltage (C-V) curves and interface dipole characterized by x-ray photoelectron spectroscopy (XPS). We observed a negative V_<fb> shift and corresponding interface dipole caused by oxygen vacancy (V_o) in the Hf-based oxides and found that the energy gain due to electron transfer from the V_o level to the high-WF electrode determines V_o formation in the oxides. In contrast, we observed an opposite (positive) V_<fb> shift and interface dipole when Au electrodes were formed on cleaned Hf-based dielectrics. This indicates that Au-Hf bond hybridization at the Au/HfSiON interface also causes effective WF modulation, as theoretically predicted by Shiraishi et al. Moreover, the interface dipole caused by the hybridization was found to be stable under vacuum and dry ambient, but it was gradually released when the gate stacks were exposed to the air and wet ambient.
21aYF-7 Large-scale first-principles calculations for Si quantum dots in a few nm sizes

Iwata J.-I., Shiraishi K., Oshiyama A.

Meeting abstracts of the Physical Society of Japan　63　(2)　600-600　2008/08/25
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
21aYF-11 Electron states on the electron gas coupled with the quantum dots

Takada Y., Muraguchi M., Nomura S., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　63　(2)　601-601　2008/08/25
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
21aYF-13 C-V characteristics of the electron gas coupled with the quantum dots

Sakurai Y., Nomura S., Shiraishi K., Ikeda M., Makihara K., Miyazaki S.

Meeting abstracts of the Physical Society of Japan　63　(2)　602-602　2008/08/25
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Mechanisms of Effective Work Function Modulation of Metal/Hf-based High-k Gate Stacks

WATANABE Heiji, KITA Yuki, HOSOI Takuji, SHIMURA Takayoshi, SHIRAISHI Kenji, NARA Yasuo, YAMADA Keisaku

72　73-76　2008/07/10
Universal Theory of Metal/Dielectric Interfaces

SHIRAISHI Kenji, NAKAYAMA Takashi

Journal of the Surface Science Society of Japan　29　(2)　92-98　2008/02/10
Publisher: 日本表面科学会
ISSN： 0388-5321
Wide Controllability of Flatband Voltage in metal/high-k gate stack using Ru-Mo alloys

大毛利健治, 大毛利健治, 知京豊裕, 細井卓治, 渡部平司, 中島清美, 足立哲也, 石川恵子, 杉田義博, 奈良安雄, 大路譲, 白石賢二, 山部紀久夫, 山田啓作

電気学会電子材料研究会資料　EFM-08　(1-5)　2008
Theoretical approach to control of growth form of cubic GaN during MBE

寒川義裕, 秋山亨, 伊藤智徳, 白石賢二, 柿本浩一

結晶成長国内会議予稿集　38th　2008

ISSN： 0385-6275
Experimental study on improvement of the Fermi-level pinning in metal/HfSiON gate stack

KADOSHIMA Masaru, SUGITA Yoshihiro, SHIRAISHI Kenji, WATANABE Heiji, OHTA Akio, MIYAZAKI Seiichi, NAKAJIMA Kiyomi, CHIKYOW Toyohiro, YAMADA Keisaku, AMINAKA Toshio, KUROSAWA Etsuo, MATSUKI Takeo, AOYAMA Takayuki, NARA Yasuo, OHJI Yuzuru

71　15-18　2007/07/12
Proposal of the mechanism of multi-electron injection into floating gates embedded in SiO_2

TAKADA Yukihiro, MURAGUCHI Masakazu, SHIRAISHI Kenji

IEICE technical report　107　(85)　23-26　2007/05/31
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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The use of silicon-quantum-dots (Si-QDs) as a floating gate in metal-oxide-semiconductor field-effect-transistors (MOSFETs) has been attracting great attention. During electron injection, however, many electrons are injected into Si-QDs within very short time (order of 1 ms). This experimental result indicates that the collective motion of electrons occurs during electron injection into Si-QDs. In this study, we theoretically show that neighboring dots are likely to interact each other, due to the quantum interference of wave functions of continuous two dimensional electron gas.
20pWB-4 First-Principles Calculation and Analyses of Quantum Effects in Nano-Scale Capacitors

Uchida Kazuyuki, Okada Susumu, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　62　(1)　289-289　2007/02/28
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Physics of Metal/Insulator Interfaces : Schottky Barrier and Atom Intermixing

NAKAYAMA Takashi, SHIRAISHI Kenji

Journal of the Surface Science Society of Japan　28　(1)　28-33　2007/01/10
Publisher: 日本表面科学会
ISSN： 0388-5321
Metal/High-kゲートスタックの界面形態が実効仕事関数に及ぼす影響

喜多祐起, 吉田慎一, 細井卓治, 志村考功, 渡部平司, 白石賢二, 門島勝, 奈良安雄, 山田啓作

応用物理学会学術講演会講演予稿集　68th　(2)　2007
Theoretical investigation of the interfaces between Hf-based high-k dielectrics and poly-Si and metal gates

K. Shiraishi, T. Nakayama, Y. Akasaka, S. Miyazaki, T. Nakaoka, K. Ohmori, P. Ahmet, K. Torii, H. Watanabe, T. Chikyow, Y. Nara, K. Yamada

Proceedings - Electrochemical Society　PV 2006-03　320-329　2006/09/29
23aYF-14 Quantum Effects of Nano-Scale Capacitor Composed of Carbon Nano Materials

Uchida Kazuyuki, Okada Susumu, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　61　(2)　664-664　2006/08/18
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
25aYH-8 First-principle calculations based on the density functional theory of atomic structure of Ge vacancies at Ge/Si(001) interface

Takai Kentaro, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　61　(2)　745-745　2006/08/18
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Physical Origin of Stress-Induced Leakage Currents in Ultra-Thin Silicon Dioxide Films (AWAD2006)

Endoh Tetsuo, Hirose Kazuyuki, Shiraishi Kenji

IEICE technical report　106　(137)　271-276　2006/07/03
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Physical origin of stress-induced leakage currents (SILC) in ultra-thin SiO2 films is described. Assuming a two-step trap-assisted tunneling process accompanied with an energy relaxation process of trapped electrons, conditions of trap sites which are origin of SICL are quantitatively found. It is proposed that the trap site location and the trap state energy can be explained by mean-free-path of hole in SiO2 films and atomic structure of trap site by O vacancy model.
Influences of Annealing Conditions on Flatband Voltage Properties Using Continuously Workfunction-Tuned Metal Electrodes

OHMORI K., AHMET P., SHIRAISHI K., WATANABE H., AKASAKA Y., YAMABE K., YOSHITAKE M., CHANG K.-S., GREEN M. L., YAMADA K., CHIKYOW T.

IEICE technical report　106　(108)　37-41　2006/06/14
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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By tuning vacuum work function (WF) of metal alloy electrodes from 4.7 to 5.5 eV, we investigate influences of annealing in reducing/oxidizing ambients upon electric properties of HfO_2 capacitors. We have found that, despite the difference of 0.8eV in WF between Pt and W, the flatband voltage (V_<fb>) is constant, indicating Fermi-level pinning at the metal/high-k interfaces. After annealing in oxidizing ambient, the maximum difference in V_<fb> is about 0.34V, These results are explained by a Vo formation model and a generalized charge neutrality theory.
Characterization of Open Volumes in High-k Gate Dielectrics by Using Monoenergetic Positron Beams

UEDONO Akira, OTSUKA Takashi, ITO Keiichi, SHIRAISHI Kenji, YAMABE Kikuo, MIYAZAKI Seiichi, UMEZAWA Naoto, CHIKYO Toyohiro, OHDAIRA Toshiyuki, SUZUKI Ryoichi, INUMIYA Seiji, KAMIYAMA Satoshi, AKASAKA Yasushi, NARA Yasuo, YAMADA Keisaku

IEICE technical report　106　(108)　25-30　2006/06/14
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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The impact of nitridation on open volumes in thin HfSiO_x films fabricated on Si substrates by atomic layer deposition was studied using monoenergetic positron beams, x-ray photoelectron spectroscopy and first-principles calculation. For HfSiO_x, positrons were found to annihilate from the trapped state due to open volumes which exist intrinsically in an amorphous structure. After plasma nitridation, the size of open volumes decreased at a nitrogen concentration of about 20 at.%. An expansion of open volumes, however, was observed after post-nitridation annealing (PNA: 1050℃, 5 s). We also found that the size of open volumes increased with increasing nitrogen concentration in HtSiO_x. The change in the size of open volumes was attributed to the trapping of nitrogen by open volumes, and an incorporation of nitrogen into the amorphous matrix of HfSiO_x during PNA.
Universal theory of workfunctions at metal/Hf-based high-k dielectrics interfaces : Guiding principles for gate metal selection

SHIRAISHI K., AKASAKA Y., MIYAZAKI S., NAKAYAMA T., NAKAOKA T., NAKAMURA G., TORII K., OHTA A., AHMET P., OHMORI K., WATANABE H., CHIKYOW T., GREEN M. L., NARA Y., YAMADA K.

IEICE technical report　105　(541)　29-32　2006/01/13
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have constructed a universal theory of workfunctions at metal/Hf-based dielectrics interfaces by combining an oxygen vacancy effects and a new concept of generalized charge neutrality level. Our theory systematically reproduces the experimentally observed workfunctions of various gate materials, including the unusual behaviors of workfunctions of both p-metals and metal silicides, and will become a useful guiding principle for the material selection of gate metals.
GaN(001)成長初期過程の原子レベル解析

寒川義裕, 秋山亨, 伊藤智徳, 白石賢二, 柿本浩一

応用物理学関係連合講演会講演予稿集　53rd　(1)　2006
Si熱酸化における界面原子構造の理解

影島博之, 植松真司, 赤木和人, 常行真司, 秋山亨, 白石賢二

応用物理学関係連合講演会講演予稿集　53rd　(2)　2006
「タンパク質内新規プロトン移動機構の可能性」

神谷克政, マウロボエロ, 舘野賢, 白石賢二, 押山淳

KEK Proceedings　(2006-2)　2006
Universal theory of workfunctions at metal/Hf-based high-k dielectrics interfaces -Guiding principles for gate metal selection

K. Shiraishi, Y. Akasaka, S. Miyazaki, T. Nakayama, T. Nakaoka, G. Nakamura, K. Torii, H. Furutou, A. Ohta, P. Ahmet, K. Ohmori, H. Watanabe, T. Chikyow, M. L. Green, Y. Nara, K. Yamada

Technical Digest - International Electron Devices Meeting, IEDM　2005　39-42　2005/12/01

DOI： 10.1109/iedm.2005.1609260 　

ISSN： 0163-1918
Theoretical Studies on the Behaviors of H atoms in Hf-based Dielectric Films : Dielectric Breakdown Mechanism Based on Hole Traps

SHIRAISHI Kenji, TORII Kazuyoshi, MIYAZAKI Seiichi, YAMABE Kikuo, CHIKYOW Toyohiro, YAMADA Keisaku, KITAJIMA Hiroshi, ARIKADO Tsunetoshi, NARA Yasuo

Technical report of IEICE. SDM　105　(109)　75-80　2005/06/03
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have performed the first principles calculations and have theoretically investigated the reaction that H in interface Si-H bonds moves into HfO_2. The calculated results show that this reaction is endothermic if there are no hole traps in HfO_2. However, this reaction becomes endothermic under the existence of holes in HfO_2. There results indicate that hole traps in HfO_2 induce the destruction of interfacial Si-H bonds. This leads to the remarkable increase in both the number of interface defects and the gate leakage currents via interface defects. These theoretical predictions can fairly reproduce our experimental results.
Magnetism of Dangling Bond Networks on Hydrogen Deposited Si(111) Surfaces

OKADA Susumu, SHIRAISHI Kenji, OSHIYAMA Atsushi

Journal of the Surface Science Society of Japan　26　(3)　144-150　2005/03/10
Publisher: 日本表面科学会
ISSN： 0388-5321
シリコン熱酸化における界面原子構造変化と歪み緩和機構

影島博之, 植松真司, 赤木和人, 常行真司, 秋山亨, 白石賢二

応用物理学関係連合講演会講演予稿集　52nd　(2)　2005
GaAs(001)-c(4×4)-(2×4)表面構造相転移に対する量子論的アプローチ

伊藤智徳, 石崎裕稔, 秋山亨, 中村浩次, 白石賢二, 田口明仁

応用物理学関係連合講演会講演予稿集　52nd　(1)　2005
GaAs(001)表面構造のAs種依存性に対する量子論的アプローチ

伊藤智徳, 石崎裕稔, 秋山亨, 中村浩次, 白石賢二, 田口明仁

応用物理学会学術講演会講演予稿集　66th　(1)　2005
SiO2中の拡散に与えるSi/SiO2界面の影響

ITOH KOHEI

表面科学　26　(5)　249-254-254　2005
Publisher: 日本表面科学会
DOI： 10.1380/jsssj.26.249 　

ISSN： 0388-5321
15aPS-29 Stability of excess Si defects near SiO_2/Si(100) interfaces

Kageshima H., Uematsu M., Akagi K., Tsuneyuki S., Akiyama T., Shiraishi K.

Meeting abstracts of the Physical Society of Japan　59　(2)　830-830　2004/08/25
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
30aWE-5 Density functional studies on electronic structures of polyglycine and cytochrome c oxidase

Kamiya Katsumasa, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　59　(1)　396-396　2004/03/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
シリコン酸化膜/シリコン界面における界面放出Siの安定性 (II)

影島博之, 植松真司, 秋山亨, 赤木和人, 常行真司, 白石賢二

応用物理学関係連合講演会講演予稿集　51st　(2)　2004
GaAs(211)A-(001)-(2x4)β2複合ファセット基板上での吸着Ga原子の振舞い

浅野耕一, 寒川義裕, 白石賢二, 秋山亨, 中村浩次, 伊藤智徳

応用物理学関係連合講演会講演予稿集　51st　(1)　2004
シリコン酸化膜/シリコン界面における界面放出Siの安定性 (III)

影島博之, 植松真司, 赤木和人, 常行真司, 秋山亨, 白石賢二

応用物理学会学術講演会講演予稿集　65th　(2)　2004
Delocalized Electron States on Metal and Semiconductor Surfaces

Okada Susumu, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　58　(2)　817-817　2003/08/15
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Stability of excess Si defects near SiO_2/Si(100) interfaces

Kageshima H., Akiyama T., Akagi K., Uematsu M., Shiraishi K., Tsuneyuki S.

Meeting abstracts of the Physical Society of Japan　58　(2)　857-857　2003/08/15
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Conductance calculation of Al and Si atomic wires

Okano Shinya, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　58　(2)　795-795　2003/08/15
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
First-principle calculation of B diffusion M S1O_2

OTANI Minoru, SHIRAISHI Kenji, OSIYAMA Atsushi

Technical report of IEICE. SDM　103　(149)　7-12　2003/06/27
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We perform first-principle total-energy calculations that clarify stable structures of B and mechanisms of B diffusion in oxygen-deficient and oxygen-surplus SiO_2. We find that a B atom takes a variety of stable and metastable geometries depending on its charge state and surrounding atomic configurations. In the oxygen-surplus SiO_2, a B atom forms strong bonds with three O atoms; this B atom becomes 3-fold coordinated. We also find that atomic rearrangements during the diffusion manifest a wealth of bonding feasibility in SiO_2 and that the calculated activation energy agrees with the experimental data available.
Theoretical Studies on GaN Epitaxial Growth on ZrB_2 Substrates Based on First Principles Calculations

SHIRAISHI Kenji, IWATA Jun-ichi, OSHIYAMA Atsushi

Journal of the Japanese Association of Crystal Growth　30　(2)　68-72　2003/06/25
Publisher: The Japanese Association for Crystal Growth (JACG)
ISSN： 0385-6275

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ZrB_2 is a promising substrate for epitaxial growth of GaN, because its in-plane lattice constant is almost lattice-matched and the thermal expansion coefficient is very close to that of GaN. In this study, we theoretically investigate GaN epitaxy on ZrB_2 substrates by clarifying the atomic and electronic structures of GaN/ZrB_2 interfaces by first-principles calculations. Both GaN epilayer and ZrB_2 Substrate almost maintain the bulk structures when the epitaxial growth begins with the formation of N-Zr bonds. On the other hand, a remarkable zigzag structural change, which seems to deteriorate the lattice-matched nature of ZrB_2 Substrates, is found in the inter-facial B-plane when B-N bond formation occurs at the interface. These results indicate that suppression of B-N bond formation is a key point for the effective use of ZrB_2 as a substrate of GaN.
シリコン酸化膜/シリコン界面における界面放出Siの安定性

影島博之, 秋山亨, 赤木和人, 白石賢二, 植松真司, 常行真司

応用物理学関係連合講演会講演予稿集　50th　(2)　2003
Design of superconductors in quantum dot superlattices

T Kimura, H Tamura, K Kuroki, K Shiraishi, H Takayanagi, R Arita

TOWARDS THE CONTROLLABLE QUANTUM STATES: MESOSCOPIC SUPERCONDUCTIVITY AND SPINTRONICS　455-460　2003
Ab initio-based Approach to Adsorption-Desorption Behavior during GaAs Epitaxial Growth (<Special Issue>Recent Trend of Crystal Growth Theory)

Kangawa Yoshihiro, Ito Tomonori, Taguchi Akihito, Shiraish Kenji, Hiraoka Yoshiko S, Irisawa Toshiharu, Ohachi Tadashi

Journal of the Japanese Association of Crystal Growth　29　(1)　57-64　2002/04/10
Publisher: The Japanese Association for Crystal Growth (JACG)
DOI： 10.19009/jjacg.29.1_57 　

ISSN： 0385-6275

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A newly developed ab initio-based approach was applied for understanding adsorption-desorption behavior during molecular beam epitaxial growth of GaAs. The ab initiobased approach incorporates free energy of vapor phase; therefore we can calculate how adsorption and desorption depend on growth temperature and beam equivalent pressure (BEP). Versatility of the theoretical approach was confirmed by the calculation of Ga adsorption-desorption transition temperatures and transition BEPs on Ga-rich GaAs (001)-(4×2)β2 surface. Furthermore, in order to check the feasibility of the theoretical appr...
24aYF-8 Magnetic Ordering of Dangling Bond Networks on Si(111) Surfaces

Okada Susumu, Shiraishi Kenji, Oshiyama Atsushi

Meeting abstracts of the Physical Society of Japan　57　(1)　821-821　2002/03/01
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Simulation of Thermal Silicon Oxidation Based on a New Physical Model

UEMATSU Masashi, KAGESHIMA Hiroyuki, SHIRAISHI Kenji

Journal of the Surface Science Society of Japan　23　(2)　104-110　2002/02/10
Publisher: 日本表面科学会
ISSN： 0388-5321
解説シリコン熱酸化の新しい描像

影島博之, 白石賢二, 植松真司

固体物理　37　(2)　61-71　2002/02
Publisher: アグネ技術センタ-
ISSN： 0454-4544
量子細線ネットワークによる量子ドット超伝導体の設計

木村敬, 田村浩之, 黒木和彦, 白石賢二, 高柳英明, 有田亮太郎

応用物理学関係連合講演会講演予稿集　49th　(3)　2002
Interfacial Silicon Emission in Dry Oxidation -the Effect of H and Cl

UEMATSU Masashi, KAGESHIMA Hiroyuki, SHIRAISHI Kenji

2001　222-223　2001/09/25
Possibility of Superconductivity of a Quantum-Dot Superlattice on a Plaquette Lattice

Kimura T., Tamura H., Kuroki K., Shiraishi K., Takayanagi H., Arita R.

Meeting abstracts of the Physical Society of Japan　56　(2)　547-547　2001/09/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Dependence of Mechanism for Si SET with Oxidation-Induced Strain and Quantum-Mechanical Size Effect on Conduction Direction

HORIGUCHI Seiji, NAGASE Masao, SHIRAISHI Kenji, KAGESHIMA Hiroyuki, TAKAHASHI Yasuo

IEICE technical report. Electron devices　101　(79)　75-80　2001/05/18
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have investigated the conduction-direction dependence of the mechanism for Si SET with the oxidation-induced strain and the quantum-mechanical size effect, using the first-principles calculation, the deformation potential and the effective potential method. In this mechanism, the reduction of geometric structure in a wire region produces a tunnel barrier through the quantum-mechanical size effect, while the compressive stress generated during oxidation in the wire region forms a potential well corresponding to an island in the tunnel barrier through the bandgap reduction due to strain. It has been shown that the SET can operate with the same mechanism in the arbitrary conduction direction in the (001) plane as well as [110] direction previously reported.
Relation between the Generation of Misfit Dislocations at InAs/GaAs(110) Heterointerface and the Growth Mode

OYAMA Norihisa, OKAJIMA Ko, OHTA Eiji, TAKEDA Kyozaburo, SHIRAISHI Kenji, YAMAGUCHI Hiroshi, ITO Tomonori, OHNO Takahisa

J. Surf. Sci. Soc. Jpn.　22　(4)　238-247　2001
Publisher: The Surface Science Society of Japan
DOI： 10.1380/jsssj.22.238 　

ISSN： 0388-5321 1881-4743

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We clarified the atomic and electronic structures of misfit dislocations generated at InAs/GaAs(110) heterointerface by first-principles calculations, and also investigated the behavior of the misfit dislocations during heteroepitaxies, using elastic continuum theory. Our first-principles calculations indicate that the dislocation core has asymmetric five-fold coordinated In atoms, which originate from the charge transfer at the heterointerface. In order to investigate the heteroepitaxial growth mode, we formulated the free energy of the heterointerface system. It was found that the formulation could describe the heteroepitaxial growth mode when some physical parameters were determined appropriately. These parameters are successfully determined by combining the first-principles calculations and elastic continuum theory via total energies of the system. As a result, we found that the formation energy of 90^o misfit dislocation was 0.96 eV/Å, and also that the growth mode determined by our theory using these parameters reproduced the growth mode observed by STM studies.
Surface Segregation in Ge/Si System Studied by Medium Energy Ion Scattering

SUMITOMO Koji, KOBAYASHI Yoshihiro, SHIRAISHI Kenji, ITO Tomonori, OGINO Toshio

Journal of the Surface Science Society of Japan　22　(3)　197-202　2001
Publisher: 日本表面科学会
DOI： 10.1380/jsssj.22.197 　

ISSN： 0388-5321 1881-4743
Theoretical Studies of Epitaxial Growth on Semiconductor Lattice-Mismatched Systems Relation between Macroscopic Growth Behavior and Microscopic Mechanism : Theory of Crystal Growth(<Special Issue>Frontiers of Thin Film Crystal Growth for the New Millenni

Shiraishi Kenji, Oyama Norihisa, Okajima Ko, Takeda Kyozaburo, Yamaguchi Hiroshi, Ito Tomonori, Ohta Eiji, Ohno Takahisa

Journal of the Japanese Association of Crystal Growth　27　(4)　250-256　2000/10/25
Publisher: The Japanese Association for Crystal Growth (JACG)
DOI： 10.19009/jjacg.27.4_250 　

ISSN： 0385-6275

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We discuss the relation between microscopic mechanism and macroscopic growth behavior. First, we introduce a macroscopic theory of growth behavior in semiconductor heteroepitaxy that includes the effects of the formation of Stranski-Krastanov (SK) islands and the misfit-dislocations (MDs). This theory can reproduce the various types of growth behavior observed in heteroepitaxial growth. Next, we have formulated a procedure for determining the phenomenological parameters that includes atomistic calculations. The critical thickness of InAs/GaAs (110) obtained by this procedure is in good agre...
Behavior of Si interstitials at Si oxide interfaces

Kageshima H., Shiraishi K., Uematsu M.

Meeting abstracts of the Physical Society of Japan　55　(2)　784-784　2000/09/10
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Theoretical Study On the Epitaxial Growth and Misfit-Dislocations

Miyagishima N, Okajima K, Takeda K, Oyama N, Ohno T, Shiraishi K, Ito T

Journal of the Japanese Association of Crystal Growth　27　(1)　149-149　2000/07/01
Publisher: The Japanese Association for Crystal Growth (JACG)
DOI： 10.19009/jjacg.27.1_149 　

ISSN： 0385-6275

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Combining the two approaches of the phenomenological theory and the atomistic analysis, we clarified the characteristics of the hetero-epitaxial growth, focusing on the misfit dislocation generated at the semiconductor interfaces. We apply these theories to GaSb/GaAs(001) system. In the atomistic analysis we found a 5&7 membered ring structure at the dislocation core by using first-principles calculations.
Theoretical investigations of the epitaxial growth mechanism on a GaAs(111)A surface

TAGUCHI Akihito, SHIRAISHI Kenji, ITO Tomonori

Journal of the Japanese Association of Crystal Growth　27　(1)　151-151　2000/07/01
Publisher: The Japanese Association for Crystal Growth (JACG)
DOI： 10.19009/jjacg.27.1_151 　

ISSN： 0385-6275

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We theoretically investigated the epitaxial growth mechanism on a GaAs(111)A surface by estimating stabilities of adatoms and microstructures formed by adatoms. We found that single Ga(As) adatom does not occupy the Ga(As) lattice site, but both Ga and As adatoms occupy the lattice site by forming a Ga-As coupled structure. Self-surfactant effects of Ga and As are essential to maintain the epitaxial growth.
Role of Strain in Si/SiO_2 Interface Formation

KAGESHIMA Hiroyuki, SHIRAISHI Kenji, UEMATSU Masashi

Journal of the Surface Science Society of Japan　21　(6)　361-366　2000/06/10
Publisher: 日本表面科学会
ISSN： 0388-5321
Mechanism of Potential Profile Formation in Si SETs using Pattern-Dependent Oxidation (PADOX)

HORIGUCHI Seiji, NAGASE Masao, SHIRAISHI Kenji, KAGESHIMA Hiroyuki, TAKAHASHI Yasuo, MURASE Katsumi

Technical report of IEICE. SDM　99　(617)　27-34　2000/02/09
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have investigated the origin of potential profile in Si SETs (single-electron transistors) fabricated using pattern-dependent oxidation (PADOX) making use of the geometric structure measured by AFM, the first-principles calculation and the effective potential method. A probable mechanism of the formation of potential profile responsible for SET operation has been shown. The reduction of width in a wire region produces a tunnel barrier through the quantum-mechanical size effect, while the compressive stress generated during PADOX in the wire region forms a potential well corresponding to an island in the tunnel barrier through the bandgap reduction due to strain.
Structure Change on SiGe Surfaces Induced by Surface Hydrogen

KOBAYASHI Yoshihiro, SHIRAISHI Kenji, SUMITOMO Koji, OGINO Toshio

Journal of the Surface Science Society of Japan　20　(10)　696-702　1999/10/10
Publisher: 日本表面科学会
ISSN： 0388-5321
27aY-13 Theoretical study of Si-atom-emission rate in oxidation of Si(100) surface

Kageshima Hiroyuki, Shiraishi Kenji

Meeting abstracts of the Physical Society of Japan　54　(2)　837-837　1999/09/03
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
22aC7 Quantum mechanical simulation of adsorption behavior on GaAs surfaces

Ito Tomonori, Shiraishi Kenji, Taguchi Akihito

Journal of the Japanese Association of Crystal Growth　26　(2)　49-50　1999/07/01
Publisher: The Japanese Association for Crystal Growth (JACG)
DOI： 10.19009/jjacg.26.2_49 　

ISSN： 0385-6275

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Adsorption behavior on GaAs surfaces is theoretically investigated in conjunction with thin film growth Simulation. Based on the ab initio calculations. Electron counting Monte Carlo (ECMC) simulation successfully predicts adsorption behavior of Ga, As and Si on various GaAs surfaces including (001) and (111) A. This implies that quantum mechanical approach is indispensable for clarifying adsorption behavior on semiconductor surfaces.
Theoretical investigation of effective quantum dots induced by strain in semiconductor wires

SHIRAISHI K.

Proc. Mat. Res. Soc.　536　533-538　1999
First-Principles Study of the Oxide Growth Process on Silicon Surfaces and at Silicon-Oxide/Silicon Interfaces

KAGESHIMA Hiroyuki, SHIRAISHI Kenji

1998　486-487　1998/09/07
A Monte-Carlo simulation based on first-principles adsorption studies and its application to GaAs thin film growth

SHIRAISHI K., ITO T.

Meeting abstracts of the Physical Society of Japan　53　(2)　399-399　1998/09/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
First-principles study of oxide growth on Si surfaces and at Si/SiO_2 Interfaces

KAGESHIMA Hiroyuki, SHIRAISHI Kenji

Meeting abstracts of the Physical Society of Japan　53　(2)　406-406　1998/09/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
First Principle Calculation of Native Defects in InGaN

YAMAGUCHI E., SHIRAISHI K., KAGESHIMA H.

Meeting abstracts of the Physical Society of Japan　53　(2)　109-109　1998/09/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
Quantum mechanical simulation for initial growth process of GaAs thin films

ITO Tomonori, SHIRAISHI Kenji

Meeting abstracts of the Physical Society of Japan　53　(2)　102-102　1998/09/05
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
5a-A-1 First Principles Investigation of the Initial Stage of Si adsorption on GaAs(001) Surfaces

Shiraishi K., Ito T.

Meeting abstracts of the Physical Society of Japan　52　(2)　138-138　1997/09/16
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
5a-B-5 First-principles study of initial oxidation process on di-hydride Si(100)surfaces

Kageshima Hiroyuki, Shiraishi Kenji

Meeting abstracts of the Physical Society of Japan　52　(2)　331-331　1997/09/16
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
7p-J-4 Interfacial Si-OH bonds and photoluminescence silicon nano structures

Kageshima Hiroyuki, Shiraishi Kenji

Meeting abstracts of the Physical Society of Japan　52　(2)　242-242　1997/09/16
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
電子の立場から眺めた半導体薄膜成長過程--半導体表面での電子のキャッチボ-ル

伊藤智徳, 白石賢二

NTT R & D　46　(8)　749-758　1997/08
Publisher: 電気通信協会
ISSN： 0915-2326
Method for Calculating Optical Transition Matrix Elements Using Ultra-Soft Pseudopotentials

Kageshima Hiroyuki, Shiraishi Kenji

Abstracts of the meeting of the Physical Society of Japan. Sectional meeting　1996　(3)　590-590　1996/09/13
Publisher: The Physical Society of Japan (JPS)
The Role of Ga Adatoms during GaAs Epitaxial Growth

Shiraishi K., Ito T.

Abstracts of the meeting of the Physical Society of Japan. Sectional meeting　1996　(2)　550-550　1996/09/13
Publisher: The Physical Society of Japan (JPS)
3a-F-7 Electronic States of Penta-Heptagonal BC Sheets

Kageshima Hiroyuki, Shiraishi Kenji, Takeda Kyozaburo

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　51　(2)　192-192　1996/03/15
Publisher: The Physical Society of Japan (JPS)
Relation between the adatom adsorption and electron counting model on GaAs(001)surface

Shiraishi K, Ito T

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　50　(2)　553-553　1995/03/16
Publisher: The Physical Society of Japan (JPS)
First-Principle Calculation of Si(100) Quantum Slabs with O-Covered Surface

Kageshima H, Shiraishi K

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　50　(2)　502-502　1995/03/16
Publisher: The Physical Society of Japan (JPS)
Photocreated metastable states in polysilanes

Takeda Kyozaburo, Shiraishi Kenji, Fujiki Michiya, Kondo Michio, Morigaki Kazuo

1994/08/15
Publisher: American Physical Society
ISSN： 1098-0121
29a-H-8 Diffusion Coefficiont of Ga adatom on a GaAs(001)Surface

Ohno Takahisa, Shiraishi Kenji, Ito Tomonori

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　48　(2)　419-419　1993/03/16
Publisher: The Physical Society of Japan (JPS)
Electronic stuctures of siloxenes and germoxenes

Shiraishi K., Takeda K., Ogawa T., Kanemitsu Y.

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　48　(2)　251-251　1993/03/16
Publisher: The Physical Society of Japan (JPS)
A Mechanism of Visible Photoluminescence in Nanometer-size Si Crystallites : Surface Effects

Kanemitsu Yoshihiko, Masumoto Yasuaki, Shiraishi Kenji, Ogawa Tetsuo, Takeda Kyozaburo

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　48　(2)　250-250　1993/03/16
Publisher: The Physical Society of Japan (JPS)
Exciton structures of siloxenes and germoxenes

Ogawa T., Shiraishi K., Takeda K., Kanemitsu Y.

Abstracts of the meeting of the Physical Society of Japan. Annual meeting　48　(2)　251-251　1993/03/16
Publisher: The Physical Society of Japan (JPS)
27a-Y-12 Coverage dependence of adiabatic potential surface of Ga atom diffusion on GaAs(001) surface

Shiraishi Kenji, Ohno Takahisa, Ito Tomonori

1992　(2)　480-480　1992/09/14
Publisher: The Physical Society of Japan (JPS)
4a-C-16 Charge transfer in the monolayerplane inserted in the host material

Shiraishi Kenji, Yamaguchi Eiichi

1989　(2)　147-147　1989/09/12
Publisher: The Physical Society of Japan (JPS)
29a-G-1 Electronic structure of In monolayerplane inserted in GaAs

Shiraishi Kenji, Yamaguchi Eiichi

44　(2)　143-143　1989/03/28
Publisher: The Physical Society of Japan (JPS)
Spin-Polarized Band Structure of La_2CuO_4 : IV. Theories :

Kenji Shiraishi, Atsushi Oshiyama, Nobuyuki Shima, Takashi Nakayama, Hiroshi Kamimura

JJAP series　1　263-264　1988
Publisher: Japanese Journal of Applied Physics

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Presentations 94

First Principles Studires on the Complex of the Mg Impurity and the Screw Dislocations in GaN Invited

Kenji Shiraishi

WebCongress on Computational Materials and Modeling, online　2021/01/26
First principles molecular dynamics as a tool to explore complex reactions in GaN

M. Boero, K. M. Bui, A. Oshiyama, Y. Kangawa, K. Shiraishi

International Symposium on Wide Gap Semiconductor Growth, Process and Device Simulation, online　2021/01/19
Structures, electron states and reactions on growing surfaces and at device interfaces of SiC and GaN

K. M. Bui, Y-I. Matsushita, K. Chokawa, M. Boero, Y. Kangawa, K. Shiraishi, A. Oshiayama

International Symposium on Wide Gap Semiconductor Growth, Process and Device Simulation, online　2021/01/19
What are nesesaary for future non-volatile memories? Invited

Kenji Shiraishi

Webinar on Science, Engineering and Technology, online　2020/11/17
Atomic and Electronic Structures of Complexes of Screw Dislocations and Mg Impurities in GaN Invited

Kenji Shiraishi

International Webinar on Nanotechnology, online　2020/10/01
p型からn型へ変えるGaN中のらせん転位とMgの複合体:第一原理計算と3次元アトムピローブ解析によるアプローチ Invited

原嶋庸介, 中野崇志, 長川健太, 白石賢二, 押山淳, 寒川義裕, 宇佐美茂佳, 間山憲仁, 戸田一也, 田中敦之, 本田善央, 天野浩

第81回応用物理学会秋季学術講演会　2020/09/08
MONOSチャージトラップメモリの物性解明に向けた理論解析 Invited

白石賢二

第67回応用物理学会春季学術講演会　2020/03/14
らせん転位とMg不純物との複合体を含むGaNの第一原理電子構造解析 Invited

中野崇志, 原嶋庸介, 長川健太, 洗平昌晃, 白石賢二, 押山淳, 草場彰, 寒川義裕, 田中敦之, 本田善央, 天野浩

第67回応用物理学会春季学術講演会　2020/03/13
GaN中のらせん転位-不純物複合体の第一原理量子論による考察

白石賢二

第67回応用物理学会春季学術講演会　2020/03/12
Theoretical Studies on Atomic and Electronic Structures of Threading Screw Dislocations in GaN Invited

Kenji Shiraishi

International Conference on Materials and Systems for Sustainability 2019 (ICMaSS2019), Nagoya, Japan　2019/11/01
Theoretical Studies on Atomic and Electronic Structures of Threading Screw Dislocations in GaN Invited

Kenji Shiraishi

International Conference on Materials and Systems for Sustainability　2019/11/02
Theoretical approach to impurity incorporation mechanism in GaN MOVPE Invited

Y. Kangawa, P. Kempisty, K. Shiraishi

The 38th Electronic Materials Symposium (EMS-38)　2019/10/10
Theoretical approach of oxygen incorporation into GaN grown on vicinal GaN(10-10) Invited

F. Shintaku, Y. Kangawa, J. Iwata, A. Oshiyama, K. Shiraishi, A. Tanaka, H. Amano

1st International Workshop on AlGaN based UV-Laserdiodes　2019/09/28
Atomic and Electronic Structures of Threading Screw Dislocations in GaN Invited

Kenji Shiraishi, Takashi Nakano, Kenta Chokawa, Yosuke Harashima, Masaaki Araidai, Atsushi Tanaka, Yoshio Honda, Yoshihiro Kangawa, Atsushi Oshiayama, Hiroshi Amano

7th International Workshop on Epitaxial Growth and Fundamental Properties of Semiconductor Nanostructures, Kobe　2019/09/24
A new theoretical approach to nitride crystal growth: impurity incorporation mechanism Invited

Y. Kangawa, P. Kempisty, K. Shiraishi

13th International Conference on Nitride Semiconductors 2019 (ICNS-13)　2019/07/11
Physics in Charge Injection Induced On-Off Switching Mechanism of Resistive Random Access Memory (ReRAM) and Superlattice GeTe/Sb2Te3 Phase Change Memory (iPCM) Invited

K. Shiraishi

The 49th IEEE Semiconductor Interface Specialists Conference, Catamaran Resort Hotel, San Diego, CA　2018/12/05
Theoretical studies on nano-ribbons of group IV two dimensional materials toward future advanced energy materials (keynote) Invited

K. Shiraishi

Advanced Energy Materials World Congress (AEMWC 2018), Stockholm, Sweden　2018/11/04
Multi-Physics Simulations of GaN Metal Organic Vapor Phase Epitaxy Invited

K. Shiraishi

8th Annual World Congress of Nano Science &Technology, Kongresshotel Potsdam am Templiner See, Potsdam, Germany　2018/10/24
First Principles and Themodynamical Studies on Matel Organic Vaper Phase Epitaxy of Nitride Semiconductor Invited

K. Shiraishi, K. Sekiguchi, H. Shirakawa, K. Chokawa, M. Araidai, Y. Kangawa, K. Kakimoto

XIXth Workshop on The Physics of Semiconductor Devices, New Delhi, India　2017/12/12
"Theoretical Studies on Group IV Two Dimensional Material, Invited

K. Shiraishi

Japan-India Seminar, Nagoya, Japan　2017/11
First Principles Studies on MOVPE growth of Nitride Semiconductor, Invited

K. Shiraishi, K. Sekiguchi, H, Shirakawa, K. Chokawa, M. Araidai, Y. Kangawa, K. Kakimoto

7th Annual Congress of Nano-Science & Technology 2017, Fukuoka, Japan　2017/10/24
First Principles and Themodynamical Studies on Matel Organic Vaper Phase Epitaxy of GaN Invited

K. Shiraishi, K. Sekiguchi, H. Shirakawa, K. Chokawa, M. Araidai, Y. Kangawa, K. Kakimoto

2017 Fall Meeting of Electrochemical Society, National Habor, USA　2017/10/01
First Principles and Statistical Mechanical Studies on MOVPE Growth of Nitride Semiconductors Invited

K. Shiraishi, K. Sekiguchi, H. Shirakawa, K. Chokawa, M. Araidai, Y. Kangawa, K. Kakimoto

2017 Collaborative Coference on Materials Research (CCMR), Jeju, South Korea　2017/06/29
ELECTRONIC STRUCTURES OF GROUP IV TWO DIMENSIONAL MATERIALS Invited

K. Shiraishi, A. Hattori, S. Tanaya, K. Yada, M. Araidai, Y. Hatsugai, M. Sato, Y. Tanaka

13th International Conference on Diffusion in Solids and Liquids (DSL 2017), Vienna, Austria　2017/06/26
Multi-Physics Simulations of GaN MOVPE Growth (invited), Invited

K. Shiraishi

19th International Conference on Metalorganic Vapor Phase Epitaxy, Nara Kasugano International Forum, Nara, Japan　2018/06/03
Theoretical Investigation of Group IV Two Dimensional Materials Invited

K. Shiraishi, A. Hattori, S. Tanaya, K. Yada, M. Araidai, Y. Hatsugai, M. Sato, Y. Tanaka

JSPS-EPSRC Tohoku-Cambridge-CNRS Core to Core program Symposium "Two dimensional electronics/spintronics devices", Sendai, Japan　2016/11/16
Atomistic and Macroscopic Approach for Epitaxial Growth Invited

K. Shiraishi

The 18th International Conference on Crystal Growth and Epitaxy, Nagoya, Japan　2016/08/07
Theoretical studies on superlattice GeTe/Sb2Te3 phase change memories Invited

K. Shiraishi, H. Shirakawa, M. Takato, M. Araidai

2016 Asia-Pacific Workshop on Fundamentals and Applications of Advanced Semiconductor Devices (AWAD 2016), Hakodate, Japan　2016/07/04
Theoretical studies of the switching mechanism of the topological switching memory (TRAM) using superlattice GeTe/Sb2Te3 phase change memories Invited

K. Shiraishi

Spring Meeting of Material Research Society, Phoenix, USA　2016/03/28
Theoretical Studies on Electronic Structures of Silicene Ribbon and Silicene on Insulator Invited

K. Shiraishi, A. Hattori, S. Tanaya, M. Araidai, A. Ohta, M. Kurosawa, Y. Hatsugai, M. Sato, Y. Tanaka

International Symposium on 2D Layered Materials and Art: Two Worlds Meet, Marseille, France　2016/03/23
First Principles Theoretical Investigation of Future Nano-Materials Invited

K. Shiraishi

8th International Symposium on Advanced Plasma Science and Its Application for Nitrides and Nanomaterials, Nagoya, Japan　2016/03/06
First Principles Design of Future SiC-Based Power Devices Invited

K. Shiraishi, K. Chokawa, H. Shirakawa, K. Endo, M. Araidai, K. Kamiya

2nd Annual World Congress of Smart Materials-2016 (WCSM-2016), Singapore　2016/03/04
First Principles Study of Silicene Invited

K. Shiraishi

Collaborative Conference on 3D & Materials Research (CC3DMR) 2015, Busan, South Korea　2015/06/15
First Principles Study of SiC/SiO 2 Interfaces towards Future Power Devices Invited

K. Shiraishi, K . Chokawa, H. Shirakawa, K. Endo, M. Araidai, K. Kamiya, H. Watanabe

2014 IEEE International Electron Devices Meeting (IEDM 2014),San Francisco, USA　2014/12/15
First Principles Design of Future Resistive Random-Access-Memories Invited

Kenji Shiraishi, Moon-Young Yang, Katsumasa Kamiya, Blanka Magyari-Koepe, Yoshio Nishi

2014 MRS Fall Meeting, Boston, USA　2014/11/30
First Principles Studies of Silicene Invited

Kenji Shiraishi, Hiroki Shirakawa

The 4th Annual World Congress of Nanoscience & Technology (NanoS&T-2014), Qingdao, China　2014/10/29
The First Principles Investigation of SiC/SiO2 Interfaces Obtained by Thermal Oxidation Invited

Kenji Shirraishi, Kenta Chokawa, Katsumasa Kamiya, Shigenori Kato, Kentaro Endo, Masaaki Araidai

2014 ECS and SMEQ Joint International Meeting　2014/10/05
Theoretical Study of Silicene Invited

K. Shirahsi

The 6th IEEE international Nanoelectronics Conference 2014 (IEEE INEC 2014), Sapporo, Japan　2014/07/28
Computational Material Science Approach toward Future Electron Devices Invited

Kenji Shiraishi, Masaaki Araidai, Katsumasa Kamiya, Takahiro Yamamoto, Moon Young Yang, Shigenori Kato, Hiroki Shirakawa, Kenta Chokawa

2014 Collaborative Conference on Materials Research (CCMR), Incheon/Seoul,, South Korea　2014/06/23
Guiding Principles toward Future Electron Devices

Kenji Shiraishi

BIT’s 3rd Annual World Congress and EXPO of Advanced Materials 2014 (WCAM 2014), Chongqing, China　2014/06/06
SiC酸化により引き起こされるSi欠陥への第一原理計算からの考察 International-presentation

長川健太, 神谷克政, 洗平昌晃, 白石賢二

先進パワー半導体研究会　2013/12
Multi-Electron Wave Packets Dynamics under MOSFET-like Potentials

T.Shiokawa, G.Fujita, Y.Takeda, S.Konabe, M.Muraguchi, T.Yamamoto, T.Endo, Y.Hatsugai, K.Shiraishi

ISANN 2013　2013/12
Effect of Electric Field in Multi-Electron Wave Packet Dynamics in Channel of Nanoscale devices

G.Fujita, T.shiokawa, Y.Takeda, S.Konabe, M.Muraguchi, T.Yamamoto, T.Endo, Y.Hatsugai, K.Shiraishi

ISANN 2013　2013/12
Intrinsic SiC Oxidation Problems Obtained by First Principle Calculations

K. Shiraishi, K. Chokawa, K. Kamiya

International Conference on Silicon Carbide and Related Materials 2013 (ICSCRM2013)　2013/09
Theoretical Design of Desirable Stack Structure for Resistive Random Access Memories

K. Kamiya, M. Y. Yang, B. Magyari-Köpe, M. Niwa, Y. Nishi, K. Shiraishi

224th Meeting of Electrochemical Society　2013/10
"Physics in Charge Injection Induced On-Off Switching Mechanism of Oxide-Based Resistive Random Access Memory (ReRAM) and Superlattice GeTe/Sb2Te3 Phase Change Memory (PCM) Invited

K. Shiraishi, M.Y. Yang, S.Kato, M. Araidai, K. Kamiya, T. Yamamoto, T. Ohyanagi, N. Takaura, M. Niwa, B. Magyari-Kope, Y. Nishi

2013 International Conference on Solid State Devices and Materials, Fukuoka, Japan　2013/09/24
Physics in Charge Injection Induced On-Off Switching Mechanism of Oxide-Based Resistive Random Access Memory (ReRAM) and Superlattice GeTe/Sb2Te3 Phase Change Memory (PCM)

K. Shiraishi, M.Y. Yang, S.Kato, M. Araidai, K. Kamiya, T. Yamamoto, T. Ohyanagi, N. Takaura, M. Niwa, B. Magyari-Kope, Y. Nishi

2013 International Conference on Solid State Devices and Materials　2013/09
超格子材料を用いた低電力動作相変化デバイス International-presentation

森川貴博, 大柳孝純, 木下勝治, 田井光春, 秋田憲一, 高浦則克, 加藤重徳, 洗平昌晃, 神谷克政, 山本貴博, 白石賢二

応用物理学会秋季学術講演会　2013/09
4Ｈ-Ｓｉｃ表面のＮＯ初期酸化過程の理論的検討 International-presentation

遠藤賢太郎, 丸山翔太郎, 加藤重徳, 神谷克政, 白石賢二

応用物理学会秋季学術講演会　2013/09
4Ｈ-Ｓｉｃの熱酸化速度の理論的研究-Ｓｉ面とＣ面の酸化速度の相違- International-presentation

丸山翔太郎, 遠藤賢太郎, 長川健太, 神谷克政, 白石賢二

応用物理学会秋季学術講演会　2013/09
First principles material design toward nano-scale memory functional devices triggered by carrier injection

Kenji Shiraishi

BIT's 2nd Annual World Congress of Advanced Materials-2013　2013/06
Guiding Principles toward SIC-MOSFET for Future Power Device Applications Invited

K. Shiraishi, K. Chokawa, S. Kato, C. Shinei, K. Kamiya

IEEE EDS WIMNACT 37, Yokohama, Tokyo　2013/02/18
First Principles Guiding Principles for the Switching Process in Oxide ReRAM

Kenji Shiraishi, Moon Young Yang, Katsumasa Kamiya, Blanka Magyari-Köpe, Masaaki Niwa, Yoshio Nishi

2012 IEEE 11th International Conference on Solid-State and Integrated Circuit Technology　2012/10/29
On-Off Switching Mechanism of Oxide Based ReRAM by Ab Initio Electronic Structure Calculations

Kenji Shiraishi, Moon Young Yang, Katsumasa Kamiya, Hiroyoshi Momida, Blanka Magyari-Köpe, Takahisa Ohno, Masaaki Niwa, Yoshio Nishi

2nd International Workshop on Resistive RAM,　2012/10/08
Computational Study toward Micro Electronics Engineering

Kenji Shiraishi, Keita Yamaguchi, Moon Young Yang, Seong-Geon Park, Katsumasa Kamiya, Yasuteru Shigeta, Blanka Magyari-Köpe, Masaaki Niwa, Yoshio Nishi

2012 28th International Conference on Microelectronics,　2012/05/13
Computational Science Studies toward Future Nano-Devices

K. Shiraishi

WIMNACT Workshop and IEEE EDS Mini-colloquium on Nanometer CMOS Technology　2012
Guiding Principle of Highly Scalable MONOS-Type Memory

K. Shiraishi, K. Yamaguchi, K. Kamiya, A. Otake, Y. Shigeta

220th Electrochemical Society Meeting,　2011/10/09
Guiding Principles for Charge Trap Memories -A Theoretical Approach- Invited

Kenji Shiraishi, Keita Yamaguchi, Akira Otake, Katsumasa Kamiya, Yukiteru Shigeta

IEEE 10th International Conference on Solid-State and Integrated Circuit Technology, Shanghai, China　2010/11/01
Crucial Contribution of First Principles Calculations for Modern Nano-Scale Semiconductor Devices Invited

Kenji Shiraishi

The 13th Asian Workshop on First-Principles Electronic Structure Calculations,POSTECH, Pohang, Korea　2010/11/01
Atomistic Guideline for MONOS-Type Memories with High Program/Erase Cycle Endurance Invited

K. Shiraishi, K. Yamaguchi, A. Otake, K. Kobayashi

17th Meeting of Electrochemical Society, Vancouber Canada.　2010/04/25
Atomistic Studies for MONOS-Type Charge Trap Memories. -A Theoretical Guiding Principles for High Program/Erase Endurance Invited

K. Shiraishi, K. Yamaguchi, A. Otake, K. Kobayashi

The 15th International Workshop on the Physics of Semiconductor Devices, New Delhi, India　2009/12/15
Physics for Si nanowire FET and its fabrication Invited

K. Shiraishi

PICE International Symposium on Silicon Nano Devices in 2030: Prospects by World’s Leading Scientists Tokyo, Japan.　2009/10/13
Physics of Nano-Interfaces and Nano-Structures for Future Si Nano-Devices Invited

K. Shiraishi

216th Meeting of Electrochemical Society, Vienna, Austria　2009/10/04
Nano Device Design by Theoretical Approach Invited

K. Shiraishi

2009 International Conference on Solid State Devices and Materials, Short Course, "From Basic Theory to Newest Application in MOS Devices", Sendai, Japan　2009/10/06
Physics in Nano-Interfaces and Nano-Structures towards Future Si Nanoelectronics Invited

K. Shiraishi

10th International Conference on Atomically Cotrolled Surfaces, Interfaces and Nanostructures, Granada, Spain　2009/09/15
Theoretical models for work function control Invited

K. Shiraishi

16th biannual conference of Insulating Films on Semiconductors, Cambridge, UK　2009/06/29
Guiding Principles toward Future Gate Stacks Given by the Construction of New Physical Concepts Invited

K. Shiraishi

2009 Symposium on VLSI Technologies, Kyoto, Japan　2009/06/15
Study of nanowire band structure for the analysis of its conduction Invited

K. Shiraishi

IEEE EDS Mini-colloquium for Nano CMOS and Nanowire, Yokohama　2009/02/21
What happens at nano-scale interfaces? Invited

K. Shiraishi

The 5th International Symposium on Surface Science and Nanotechnology Tokyo　2008/11/09
Theoretical investigations on metal/high-k interfaces Invited

K. Shiraishi, T. Nakayama, S. Miyazaki, A. Ohta, Y. Akasaka, H. Watanabe, Y. Nara, K. Yamada

2008 International Conference on Solid-State and Integrated-Circuit Technology, Beijing, China　2008/10/20
Characteristic Nature of High-k Dielectric Interfaces Invited

K. Shiraishi

IEEE EDS WIMNACT 2008 on NANOELECRONICS, Sikkim, India　2008/05/06
Theoretical Investigation of Metal/Dielectric Interfaces -Breakdown of Schottky Barrier Limits- Invited

K. Shiraishi, T. Nakayama, T. Nakaoka, A. Ohta, S. Miyazaki

214th Meeting of Electrochemical Society, Pheonix, AZ., USA　2008/05
A new theory of the Schottky barrier heights at metal/metal oxide interfaces based on the first principles calculations Invited

K. Shiraishi, T. Nakayama, Y. Akasaka, S. Miyazaki, T. Nakaoka, K. Ohmori, P. Ahmet, K. Torii, H. Watanabe, T. Chikyow, Y.Nara, H. Iwai, K. Yamada

Computational Science Workshop, Tsukuba, Japan　2006/04/17
Theoretical investigation of the interface between Hf-based high-k dielectrics and poly-Si and metal gates Invited

K. Shiraishi, T. Nakayama, Y. Akasaka, S. Miyazaki, T. Nakaoka, K. Ohmori, P. Ahmet, K. Torii, H. Watanabe, T. Chikyow, Y. Nara, K. Yamada

2006 ECS-SEMI International Semiconductor Technology Conference, Shanghai, China　2006/03/21
Interface Properties of Hf-Based High-k Gate Dielectrics -O Vacancies and Interface Reaction- Invited

K. Shiraishi

14th International Workshop on the Physics of Semiconductor Devices, Mumbai, India　2007/12/16
Theoretical Studies on Fermi Level Pining of Hf-Based High-k Gate Stacks Based on Thermodynamics Invited

K. Shiraishi, Y. Akasaka, G. Nakamura, M. Kadoshima, H. Watanabe, K. Ohmori, T. Chikyow, K. Yamabe, Y. Nara, Y. Ohji, K. Yamada

212th Meeting of Electrochemical Society, Washington D. C., USA　2007/10/07
How can first principles calculations give large contributions to industries? Invited

K. Shiraishi

ISSP International Workshop/Symposium on Foundation and Application of Density Functional Theory, Kashiwa, Japan　2007/08/01
THEORETICAL STUDIES ON METAL/HIGH-K GATE STACKS Invited

K. Shiraishi, Y. Akasaka, G. Nakamura, T. Nakayama, S.Miyazaki, H.Watanabe, A.Ohta, K. Ohmori, T. Chikyow, Y. Nara, K.Yamabe, K. Yamada

211th Meeting of Electrochemical Society, Chicago, USA　2007/05/07
Recent Progress in Understanding the Mechanism of Shottoky Barrier Height Formation at Various Interfaces Invited

K. Shiraishi, T. Nakayama, S. Okada, S. Miyazaki, H. Watanabe, Y. Akasaka, T. Chikyow, Y. Nara, K. Yamada

International Symposium on Theories of Organic-Metal Interfaces 2007, Suita, Osaka, Japan　2007/01/15
What Happen at High-k Dielectric Interfaces? Invited

K. Shiraishi, T. Nakayama, Y. Akasaka, H. Takeuchi, S. Miyazaki, N. Umezawa, G. Nakamura, A. Ohta, T. Nakaoka, H. Watanabe, K. Yamabe, K. Ohmori, P. Ahmet, T. Chikyow, Y. Nara, H. Iwai, K. Yamada

37th IEEE Semiconductor Interface Specialist Conference, San Diego, CA, USA　2006/12/07
Theoretical approaches for protein function Invited

K. Shiraishi, K. Kamiya, S. Yamamoto, M. Boero, M. Tateno, A. Oshiyama

Fifth East Asian Biophysics Symposium “Structural chemical studies on physiological functions of proteins”, Okinawa, Japan　2006/11/12
Physics of interfaces between gate electrodes and high-k dielectrics Invited

K. Shiraishi, H. Takeuchi, Y. Akasaka, T. Nakayama, S. Miyazaki, T. Nakaoka, A. Ohta, H. Watanabe, N. Umezawa, K. Ohmori, P. Ahmet, K. Toii, T. Chikyow, Y. Nara, T-J. King Liu, H. Iwai, K. Yamada

8th International Conference on Solid-State and Integrated-Circuit Technology, Shanghai, China　2006/10/23
Theory of Fermi Level Pinning of High-k Dielectrics Invited

K. Shiraishi, H. Takeuchi, Y. Akasaka, H. Watanabe, N. Umezawa, T. Chikyow, Y. Nara, T.-J. King Liu, K. Yamada

2006 International Conference on Simulation of Semiconductor Process and Devices, Monterey, CA, USA　2006/09/06
Theoretical Approaches towards Elucidation of the Cytochrome c Oxidase Reaction Mechanism Invited

K. Shiraishi, K. Kamiya, S. Yamamoto, M. Boero, M. Tateno, A. Oshiyama

International Workshop on Reaction Mechanisms of Energy-Transducing Metalloenzymes, Kamigohri, Akoh, Hyogo　2006/06/17
New theory of effective workfunctions at metal/high-k dielectric interfaces -Application to metal/high-k HfO2 and La2O3 dielectric interfaces- Invited

K. Shiraishi, T. Nakayama, Y. Akasaka, S. Miyazaki, T. Nakaoka, K. Ohmori, P. Ahmet, K. Torii, H. Watanabe, T. Chikyow, Y. Nara, H. Iwai, K. Yamada

SECOND INTERNATIONAL SYMPOSIUM ON DIELECTRICS FOR NANOSYSTEMS: MATERIALS SCIENCE, PROCESSING, RELIABILITY, AND MANUFACTURING at the 209th Meeting of Electrochemical Society - Denver, Colorado, USA　2006/05/07
Theoretical studies on the physical properties of poly-Si and metal gates/HfO2 related high-k dielectrics Interfaces Invited

K. Shiraishi, K. Torii, Y. Akasaka, T. Nakayama, T. Nakaoka, S. Miyazaki, T. Chikyow, K. Yamada, Y. Nara

Third International Symposium on High Dielectric Constant Gate Stacks 208th Electrochemical Society Meeting, Los Angeles, California, USA.　2005/10/16
Oxygen-Vacancy-Induced Threshold Voltage Shifts in Hf Related High-k Gate Stacks Invited

K. Shiraishi, K. Yamada, K. Torii, Y. Akasaka, K. Nakajima, M. Konno, T. Chikyo, H. Kitajima, T. Arikado

The Fourth International Conference on Silicon Epitaxy and Heterostructures (ICSI-4), Awaji Island, Hyogo, Japan　2005/05/23
Atomic Processes at and near Silicon/Silicon Dioxide interfaces Invited

K. Shiraishi

25th International Conference on Physics of Semiconductor, Flagstaff, Arizona, USA　2004/07
Theoretical approaches towards elucidation of the cytochrome coxidase reaction mechanism Invited

K. Shiraishi, K. Kamiya, A. Oshiyama

International Workshop on Structural Chemical Biology of Membrane Protein Complex Functions, Hyogo, Japan　2004/04
Material design in quantum dot superlattices Invited

Kenji Shiraishi, Hiroyuki Tamura, Takashi Kimura, Hideaki Takayanagi

The 4-th Asian Workshop on First-Principle Electronic Structure Calculation, Taipei、Taiwan　2001/10
First Principles and Macroscopic Studies on Semiconductor Epitaxial Growth Invited

K. Shiraishi, N. Oyama, K. Okajima, N. Miyagishima, K. Takeda, H. Yamaguchi, T. Ito, T. Ohno

13th International Conference on Crystal Growth, Kyoto, Japan　2001/07/30
Plastic versus elastic strain relaxation in heteroepitaxy of InAs/GaAs(110) Invited

K. Shiraishi, N. Oyama, K. Okajima, N. Miyagishima, K. Takeda, H. Yamaguchi, T. Ito, T. Ohno

Workshop at Schloss Ringberg "Growth, electronic and optical properties of low-dimensional semiconductor quantum structures", Rottach-Egern　2001/02/07
Microscopic mechanism of Si oxidation Invited

K. Shiraisi, H. Kageshima, M. Uematsu

25th International Conference on the Physics of Semiconductors (ICPS25), Osaka, Japan　2000/09/22
Theoretical Studies on the Epitaxy and the Interface Formation of Semiconductor Lattice-Mismatched Systems Invited

K. Shiraishi, N. Oyama, K. Okajima, K. Takeda, H. Yamaguchi, T. Ito, E. Ohta, T. Ohno

Workshop on surface and interface study using Synchrotron Radiation Hyogo, Japan　2000/03/16

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Research Projects 25

社会実装を目指したGaN縦型パワーデバイス作製技術の確立

天野浩、須田淳、白石賢二

Offer Organization: 文部科学省

System: 文部科学省革新的パワーエレクトロニクス創出基盤技術研究開発事業

Institution: 名古屋大学

2021/04 - 2026/03
省エネルギー次世代半導体デバイス開発のための量子論マルチシミュレーション

押山淳, 白石賢二

Offer Organization: 文部科学省

System: 文部科学省研究「富岳」結果創出加速プログラム

Institution: 名古屋大学

2020/04 - 2023/03
省エネルギー社会の実現に資する次世代半導体研究開発

天野浩、白石賢二、森勇介、本田善央、芳松克則

Offer Organization: 文部科学省

System: 受託研究

Institution: 名古屋大学

2016/04 - 2021/03
IoT推進のための横断技術開発プロジェクト

國島巌、白石賢二、富永淳二

Offer Organization: 東芝

System: NEDO

Institution: 名古屋大学

2016/04 - 2019/03
縦型BC-MOSFETのデバイス中の伝導現象の理論

遠藤哲郎、白石賢二、伊藤公平

Offer Organization: 科学技術振興機構

System: ACCEL

Institution: 名古屋大学

2014/04 - 2019/03
Synthesis of New Group IV Two Dimensional Materials

Shiraishi Kenji

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: Nagoya University

2015/04/01 - 2018/03/31

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We performed first principles calculations of of silicene and germanene and clarified the atomic and electronic structures. First, we performed electronic structure of silicene and germanene on Al2O3 insulators. As a result, band structures of silicene and germanene keep dirac cone characteristic at K point even after it is adsorbed on Al2O3. However, band structures are slightly modified dependeng of the adsorbed structures of silicene and gemanene.
Fundamental study of high-performance, low-power transistor by hetero interface formation

NIWA Masaaki, HASUNUMA Ryu, SHIRAISHI Kenji, SATO Soshi, YAMABE Kikuo

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2013/04/01 - 2016/03/31

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In regard to the current serious energy issue, especially from the electric energy point of view, fundamental study of high-performance, low-power MOSFET using wide band gap semiconductor, i.e., 1) Electric breakdown of Al, Ploy Si/SiO2/SiC capacitors and 2) Crystallinity of GaN/BP/Si(001) heterostructure was performed. In case of 1), characteristic carpet-bombing-like concaves were observed by the dielectric breakdown and its developmental mechanism was clarified by means of electrical and physical analyses. This phenomenon is not observed for the conventional Si-MOS capacitors. For 2), number of defects of the crystal BP on Si(001) was found to decreased with increasing its thickness. And it was confirmed experimentaly that high quality BP buffer layer with minimized defets is imperative to obtain a high quality GaN crystal on the BP buffer layer on Si(001).
Extremely high density carrier doping mechanism on diamond and application to the next generation devices

KASU Makoto, SHIRAISHI Kenji

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: Saga University

2012/04/01 - 2015/03/31

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We investigated high-density hole carrier generation mechanism. First, we found NO2 adsorption on diamond surface results in hole doping, and obtained extremely high hole density. Next, we found that Al2O3 deposited by ALD stabilizes hole channel, and thermally stable FET operation. Next, by synchrotron YPS/UPS, we found O-related surface states and determined the band diagram. Next, by C-V measurements, we determined surface charge and state densities. From the first-principle calculations, w proposed the NO2-related SOMO model to explain the hole doping. By these technologies, we obtained world-high-level RF and DC FET characteristics.
超格子や界面層を用いた低電力相変化デバイスの信頼性研究開発

白石賢二

Offer Organization: 超低電圧デバイス技術研究組合

System: LEAP

Institution: 筑波大学名古屋大学

2012/04 - 2014/03
ナノデバイスのピコ秒物理の解析による揺らぎ最小化設計指針の開発

大毛利健治白石賢二

Offer Organization: 科学技術振興機構

System: CREST

Institution: 筑波大学

2009/04 - 2012/03
ナノワイヤFETの研究開発

岩井洋白石賢二

Offer Organization: 経済産業省

System: 経済産業省ナノエレクトロニクス半導体新材料･新構造技術開発

Institution: 筑波大学

2007/04 - 2011/03
計算量子科学によるナノアーキテクチャーの構築

押山淳白石賢二

Offer Organization: 科学技術振興機構

System: CREST

Institution: 筑波大学

2005/04 - 2010/03
Study of point defects and light-emitting dynamics in group-III nitride semiconductors

UEDONO Akira, CHICHIBU Shigefusa, OSHIYAMA Atsushi, UCHIDA Kazuyuki, SHIRAISHI Kenji

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas

Category: Grant-in-Aid for Scientific Research on Priority Areas

Institution: University of Tsukuba

2006 - 2010

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We studied relationships between nonradiative recombination lifetimes and point defects in (AlGaIn)N by means of positron annihilation and time-resolved photoluminescence techniques ; such recombination centers govern optical properties of the materials. We also used the first-principle calculation to study configuration and electric properties of point defects and band structures at the surface and in the interfaces.
Theoretical Design of Nano-Device and Nano-Interface by First Principles Approach

SHIRAISHI Kenji, OSHIYAMA Atsushi, MURAGUCHI Masakazu, OKADA Susumu, YAMAUCHI Jun, NAKAYAMA Takashi, BOERO Mauro, NOMURA Shintaro, ENDOH Tetsuo

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas

Category: Grant-in-Aid for Scientific Research on Priority Areas

Institution: University of Tsukuba

2006 - 2009

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In this four years project, we have obtained many important results which lead a breakthrough of nano-technologies. The primary results are as follows. (1) Proposal of new physics between different dimensional systems. (2) Guiding principles for MONOS memories with high program/erase endurance, (3) Band structure design of graphene based materials. (4) Clarification of nano-scale capacitances. (5) Theoretical proposal of breakdown of Schottky barrier limits. (6) Anomaly of effective masses in Si nano-structures. (7) Serious effect of atomic vacancies for strained Ge channels.
New development of the theories of nano-interfaces and their application to nano-devices

SHIRAISHI Kenji, NAKAYAMA Takashi), OSHIYAMA Atsushi, OKADA Susumu, MASARU Tateno, BOERO Mauro, BARBER Savas

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: University of Tsukuba

2006 - 2008
Control of Silicon Nanostructure Oxidation by Nitrogen Doping

UEMATSU Masashi, KAGESHIMA Hiroyuki, WATANABE Takanobu, SHIRAISHI Kenji, ITO Kohei, AKIYAMA Toru

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: Keio University

2006 - 2008
Quantum Design of Shapes and Functions in Nano- and Bio-Materials

OSHIYAMA Atsushi, SHIRAISHI Kenji, YAMAUCHI Jun, BERBER Savas, UCHIDA Kazuyuki, BOERO Mauro, OKADA Susumu, IWATA Junichi

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas

Category: Grant-in-Aid for Scientific Research on Priority Areas

2005 - 2008
タンパク質超分子中のプロトン移動機構の電子レベルでの解明

BOERO Mauro, 白石賢二, 舘野賢, 重田育照

Offer Organization: 日本学術振興会

System: 科学研究費助成事業特定領域研究

Category: 特定領域研究

Institution: 筑波大学

2006 - 2007

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当該特定領域研究代表者らは,牛由来シトクロームc酸化酵素の結晶構造の決定に基づいて、新たなプロトン移動経路(H-path)を見出し、Tyr440-Ser441間のペプチドグループ(すなわち共有結合)が関与するプロトン移動機構を提唱した。本年度は,密度汎関数法に基づく第一原理分子動力学計算(CPMD)を用いて, Tyr440-Ser441近傍のサイトにおけるケトーエノール互換異性化反応の可能性と、プロトン移動との関係について、電子構造に基づき解析した。その結果,この反応機構における活性化エネルギは約13kcal/molと計算され,実験結果とよい一致を示した。これは,ペプチド基を介した新規のプロトン輸送機構において,水分子などの寄与が不必要であることを示しており,月原・吉川らが提唱する,ケトーエノール互換異性化反応によるプロトン移動機構が,実際にも可能であることを示唆している。ただしここで計算に用いた分子モデル系は,Tyr440-Ser441およびSer441-Asp442近傍の骨格を中心に抽出したものであるため,その近傍に存在する機能的に重要なCuAサイトとの水素結合や,さらにはサイト内に本来存在する芳香環同志のスタッキングなどの相互作用の寄与が考慮されていない。そこでさらに,こうした重要な相互作用および立体構造を露わに導入し,機能サブユニット全体を含めた超分子モデルの構築も本年度は推進した。このリアルなモデル構築についてもほぼ完了するに至り、今後はこのモデルを用いて、飛躍的に高精度な理論解析を進め,プロトン移動が酵素反応や電子移動とどのように共役しているのかなどの課題についても,そのしくみをさらに明らかにする試みを推進する予定である。
Ｎａｎｏ－ＣＭＯＳ超低消費電力デバイス技術に関する研究

岩井洋白石賢二

Offer Organization: 文部科学省

System: 科学技術振興調整費

Institution: 筑波大学

2003/04 - 2006/03
Quantum Theory of Shapes and Properties in Nano-and Bio-Materials : Computational Physics Approach

OSHIYAMA Atsushi, SHIRAISHI Kenji, BOERO Mauro, OKADA Susumu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: University of Tsukuba

2004 - 2006

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We have made two contributions regarding developments of methodology in computational sciences. First, we have developed a new code for real-space density-functional calculations in which all the quantities are computed on grid points introduced in real space. This scheme is suitable for large-scale quantum-theoretical total-energy electronic-structure calculations. In the next-generation supercomputers where large-scale parallel processors are unavoidable, our real-space code is expected to be powerful since all-to-all communications such as fast-fourier-transform are unnecessary. We have applied this scheme to an issue of determination of atomic structures of defects in semiconductors. Second, we have combined Car-Parrinello molecular-dynamics method to the meta-dynamics scheme so that we have got a new scheme which enables us to identify reaction paths and corresponding free-energy barriers. This scheme has been applied to an issue of proton transfer in proteins. Using those quantum-theoretical approaches, we have obtained following accomplishments in the field of materials science. (1) Structural determination of vacancies, identification of induced electronic deep levels, and clarification of atomic-diffusion mechanisms in SiO_2 and HfO_2 which are extremely important in Si technology. (2) Proposal for possible growth of Si nanocrystal in SiO_2 by laser irradiation. (3) Prediction of new properties including occurrence of magnetism in carbon nano-shuttlecocks. (4) Determination of structure of carbon nanotubes on metal and semiconductor surfaces, and predictions of property changes due to chemical-bond formation. (5) Proposal of new proton pathways thorough peptide bonds in cytochrome c oxidase. It is clarified through these calculations that nano-meter-scale structures or nanoshapes are crucial in electronic properties.
チトクローム酸化酵素におけるプロトンポンプ機構の電子レベルでの解明

BOERO Mauro, 白石賢二, 押山淳, 岡田晋

Offer Organization: 日本学術振興会

System: 科学研究費助成事業特定領域研究

Category: 特定領域研究

Institution: 筑波大学

2005 - 2005

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17年度は、(1)チトクローム酸化酵素(CCO)中のプロトン移動径路の電子レベルでの解明、及び(2)CCO中のヘムaの電子状態の酸化・還元による変化の第一原理量子論による検討、の2つのテーマを中心に研究を行った。以下に各テーマの成果概要を箇条書きで述べる。 (1) 月原らによって提案されているCCO中のH径路におけるプロトン移動機構を第一原理計算によって考察した。特に焦点を絞ったのは、H径路の終点であるAsp51直前に位置するターン構造を持つペプチド結合を通したプロトン移動の可能性である。その結果、ケト形のペプチド結合のC=0二重結合にプロトンが添加されるとその反対側のN-H結合からプロトンがAsp51に渡されること、さらにその後C=0二重結合に添加されたプロトンは直接Asp51付近のN原子に移動するより、隣接するペプチド結合中のN原子を経由して移動する方がエネルギー的に23kcal/mol程度活性化障壁が低下することを明らかにした。この結果は、ターン構造をもつペプチド結合は周囲の環境によってはプロトン移動の径路になることを示している。本成果は、従来の水素結合を通したプロトン移動とは全く別の機構のプロトン移動径路の存在の可能性を明らかにしたことでその意義は大きい。 (2) H径路付近に存在するヘムaの酸化・還元による電子状態変化を電子レベルで解明した。その結果、ヘムaを還元して電子を添加すると、添加された電子は基本的にポルフィリン環のπ軌道に収容されることを明らかにした。これは鉄イオン上における極めて強いクーロン反発力のため、鉄のd軌道が還元時に大きく上昇することがその起源であることも解明した。その結果として鉄イオンから遠く離れたホルミル基の0の周辺にまで電子移動は起こり、ホルミル基近傍に存在するArg38の影響でホルミル基周辺の電子増加量は非常に大きくなることを明らかにした。
Theoretical studies on the behaviors of impurities in high-k gate dielectrics.

SHIRAISHI Kenji, AKIYAMA Toru

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C)

Category: Grant-in-Aid for Scientific Research (C)

Institution: University of Tsukuba

2004 - 2005

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In this project, we have investigated the physical properties of defects in high-k HfO_2 dielectrics and the formation process of interface layer SiO_2 located between high-k dielectrics and Si substrates. The main results are as follows. (1)Based on the ionic characteristic of HfO_2, we have discussed the mechanism of Fermi level pinning observed at the interface between p+poly-Si gates and high-k HfO_2 dielectrics. As a result, we have found that the oxygen vacancy formation accompanied by the partial oxidation of poly-Si gates becomes endothermic due to the energy gain of electron transfer from oxygen vacancy level in Hf02 to p+poly-Si gates, and this reaction generates the interface dipoles and Fermi level of p+ poly-Si gates elevates. Further, this reaction continues until the energy gain of this reaction decreases to zero at the pinning position. (2)We have investigated the N incorporation effect by the first principles calculations. We have found that N incorporation deactivate the oxygen vacancy level that is located just above the conduction band bottom of Si and can be considered as a important leakage path of HfO_2 gate dielectrics. This deactivation originates from the Coulomb interaction of N impurities. (3)We have considered the formation process of interfacial SiO_2 by the first principles calculations. We have found that the strain near the interface strongly affects the formation process of SiO_2. Since the strain release process of the formation of interfacial SiO_2 is much different from the usual silicon thermal oxidation, the formed interfacial SiO_2 characteristics should be different from ordinary thermally grown SiO_2.
Theoretical studies on the basic processes of Si thermal oxidation.

SHIRAISHI Kenji, UEMATSU Masashi

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C)

Category: Grant-in-Aid for Scientific Research (C)

Institution: Institute of Physics, University of Tsukuba

2002 - 2003

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In this research project, we have intensively studied the atomistic process in SiO_2 and at Si/SiO_2 interfaces, by using first principles calculations, macroscopic simulations and secondary ion mass spectroscopy (SIMS) experiments. We have investigated the effect of Si/SiO_2 interface reactions to impurity diffusion and Si self-diffusion in and at Si/SiO_2 interfaces by first principles calculations and by simultaneous diffusion equations. As a result, we have obtained the following remarkable results. (1) We investigated the diffusion mechanisms of boron in SiO_2. We find that a B atom forms various stable and meta-stable geometries in SiO_2 with point defects, depending on its charge state and surrounding environments. In the case of B in SiO_2 with an O interstitial, a B atom forms a very stable B-O complex in which the B atom is bound to the O interstitial. We also found that B atoms diffuse from Si substrates into SiO_2 layers under the existence of O species. Once the B-O complex is formed, the B atom diffuses via the SiO_2 network keeping this B-O unit with unexpectedly small activation energies of 2.1-2.3 eV that well reproduce experiments. Moreover, B-O complex can be regarded as the complex of B_<Si>-Si-O complex, since it is believed that B atoms substitute Si atoms in SiO_2. Accordingly, B diffusion are expected to be promoted by the existence of SiO. Since it has been reported that SiO content is high near Si/SiO_2 interfaces, our results imply that B diffusion will be promoted near Si/SiO_2 interfaces. These results are intimately related to the following SIMS experiments that high Si self-diffusivity is observed near Si/SiO_2 interfaces. (2) Simultaneous diffusion of Si in thermally grown SiO_2 is modeled taking into account the effect of SiO molecules generated at the Si/SiO_2 interface and diffusing into SiO_2 to enhance both Si diffusion. Based on the model, we simulated experimental SIMS profiles of co-implanted ^<30>Si in ^<28>SiO_2, which show high diffusivities near the interface that is supposed to have high SiO content. The experimental results were simulated by simultaneous diffusion equations, assuming that the diffusivity of SiO, which enhances the diffusivities of Si. The present result indicates that Si atoms in SiO_2 diffuse correlatively via SiO generated at Si/SiO_2 interfaces.
First-principles theory of the protein nanotubes

TAKEDA Kyozaburo, SHIRAISHI Kenji, MIHARA Hisakazu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)

Category: Grant-in-Aid for Scientific Research (B)

Institution: Waseda University

2001 - 2003

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The peptide nanotube (PNT) is formed by the spontaneous stacking of cyclic peptides (or peptide nanorings ; PNRs) consisting of an alternate sequence of D-and L-amino acid residues (D,L-peptide). Because of its peculiar periodic structure with an open-ended hollow core, PNT has attracted the interest of many scientists. An aim of the present project is to provide the guiding principle of molecular modeling in PNRs and peptide PNTs. For this purpose, possible molecular conformations of PNRs and PNTs were mathematically investigated and novel types of backbone structures were explored by the numerical conformation analysis. The energetically stable backbone forms of the PNRs and PNTs were also studied, and the electronic structures were discussed based on ab initio molecular orbital calculations. The effects of the amino acid substitution were studied and the electronic characteristics of the individual side chains were systematically understood. Not only the theoretical studies, but also the synthesis and atomic force microscopy were carried out for the D,L-peptide nanotubes. PNTs having six, and eight amino acid residues were synthesized and their self-assembling morphologies were compared in terms of the difference in the number of component amino acid residues. In addition to the D,L-peptide nanotubes, an unusual peptide nanotube consisting of all the L-amino acid residues was newly synthesized. Following the theoretical prediction and synthesis, an atomic force microscopy study of the homo-L-pentapeptide nanotube was carried out and the self-assembling morphology was discussed.
STRUCTURAL DYNAMICS OF EPITAXY AND QUANTUM MECHANICAL APPROACH

NISHINAGA Tatau, SHIRAISHI Kenji, ITOH Tomonori, OHNO Hideo, NAKAYAMA Hiroshi, ICHIMIYA Ayahiko

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)

Category: Grant-in-Aid for Scientific Research (A)

Institution: The University of Tokyo

1995 - 1996

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The present research has been conducted from April of 1995 to March of 1997. During this period, 6 meetings were held including one meeting to summarize the results of the present research which was held in Kobe on 25th and 26th of January, 1997. One of the aims of the present project is to provide a common place for the discussions among the theoretical and experimental scientists for obtaining deep understandings in the structure dynamics of epitaxy by quantum mechanical approach and by sophisticated experiments. It has been shown by lst principle quantum mechanical calculation that electron counting model can explain very well the atomistic structure of reconstructed surface with growing adatoms. Basing on this, Monte Carlo simulation was conducted with the help of electron counting model and it was found that the difference in the behavior of A and B steps on (001) GaAs is well explained. Monte Calro simulation for the growth of two-component crystal was also conducted. In the experimental part, the behavior of ad-atom on Si reconstructed surface was studied by using scanning tunneling microscope (STM) and it was found reconstruction influences the morphology of 2D islands. The surface diffusion length of group III atoms until incorporation was studied by using microprobe-RHEED/SEM MBE.It was found that the diffusion length of incorporation depends strongly on As pressure and that the direction of inter-surface diffusion between (111) B and (001) surfaces is reversed twice as As pressure is increased due to the As pressure dependency of group III atom life time. Although, there is still a large gap between theoretical and experimental works, this kind of effort to bury the gap is very important.

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