計算材料学センター - 初めての方へ

はじめに

 

.研究内容概要

 

 1. Theoretical Study for Polyphenyl Based Molecular Electronic Devices

IMR, Tohoku University  C. Majumder, H. Mizuseki and Y. Kawazoe

 

 2. Molecular Dynamics Simulation of Temperature Dependence of Dislocation

Behavior in fcc Ni Single Crystal

Department of Mechanical System Engineering, Gunma University T. Aihara

IMR, Tohoku University  R. Kaneko, M. H. F. Sluiter and Y. Kawazoe

 

 3. Transport Properties Studies on Molecular Electronic Devices

IMR, Tohoku University  J. Q. Lu, J. Wu, H. Chen, H. Mizuseki and Y. Kawazoe

 

 4. First Principles Study of the Growth of CdSe Clusters

IMR, Tohoku University  V. Sundararajan, V. Kumar and Y. Kawazoe

Centre for Interdisciplinary Research, Tohoku University  Y. Barnakov,

I. Dmitruk and A. Kasuya

 

 5. 第一原理によるCaとSrにおけるfcc-bcc相転移の研究

東北大学金属材料研究所　 吉田一徳、M. Sluiter、 川添良幸

 

 6. First-principles Studies on Magic Clusters

IMR, Tohoku University  Q. Wang, Q. Sun, J-Z. Yu and Y. Kawazoe

 

 7. 全電子混合基底法によるNi₆遷移金属マイクロクラスターの

第一原理分子動力学計算

東北大学金属材料研究所　 志賀圭一郎、大野かおる、川添良幸

 

 8. Electronic Properties of Carbon Onions

IMR, Tohoku University  K. Esfarjani and Y. Kawazoe

Hitachi Tohoku Software  Y. Hashi

 

 9. Numerical Study on Optimal Condition of Fluoride Crystal Growth in

Czochralski Technique

IMR, Tohoku University  Zhong Zeng, Hiroshi Mizuseki, Kiyoshi Simamura,

Tsuguo Fukuda and Yoshiyuki Kawazoe

 

10. Electron Transport in Molecular Electronic Devices

IMR, Tohoku University  J. Wu, J. Q. Lu, H. Chen, H. Mizuseki and Y. Kawazoe

 

11. NiならびNi₃Alの転位速度の温度依存性に関する分子動力学的研究

東北大学金属材料研究所　 金子竜太、Marcel H. F. Sluiter、 川添良幸

群馬大学工学部　相原智康

 

12. 繰り込みポテンシャルを用いたBCC格子モデルによるSi凝固の検討

東北大学工学部　 佐原亮二、久保　紘

東北大学金属材料研究所　 水関博志、川添良幸

横浜国立大学工学部　 大野かおる

 

13. Analysis of C₆₀ Insertion into Single Wall Carbon Nanotube by Molecular

Dynamics Simulation

IMR, Tohoku University  Takafumi Ishii, Keivan Esfarjani and Yoshiyuki Kawazoe

Hitachi Tohoku Software  Yuichi Hashi

JST-ICORP Nanotubelite Project, c/o NEC Corporation  Sumio Iijima

 

14. Report of Ab Initio Studies on Magic Clusters

IMR, Tohoku University  Q. Sun, Q. Wang, J-Z. Yu and Y. Kawazoe

 

15. 全電子混合基底法による第一原理計算

横浜国立大学　大野かおる

東北大学金属材料研究所　志賀圭一郎、石井聡、森里嗣生、

Marcel Sluiter、川添良幸

北京清華大学　Jian Wu

日立東北ソフトウェア　安達　均

 

16. Electronic and Atomic Structure of Cluster Based Materials

IMR, Tohoku University  Vijay Kumar and Yoshiyuki Kawazoe

 

17. BCC合金中の転位と点欠陥の相互作用に関する

コンピュータ・シミュレーション

青森公立大学　 神山　博

東北大学金属材料研究所　 川添良幸、松井秀樹

 

18. Effect of Hydrostatic Pressure on Single Wall Carbon Nanotube Bundles

IMR, Tohoku University  M. H. F. Sluiter, V. Kumar and Y. Kawazoe

 

19. Approach to the Real Molecular Logic Devices

IMR, Tohoku University  J. Q. Lu, H. Chen, J. Wu, H. Mizuseki and Y. Kawazoe

 

20. Thermodynamic Stability of GaAs/InAs Heterostructure

IMR, Tohoku University  Sornthep Vannarat, Marcel Sluiter

and Yoshiyuki Kawazoe

 

21. 複雑系の統合シミュレーション（アクティブ原子配線網シミュレータ）

に関する研究

東北大学金属材料研究所  水関博志、Chiranjib Majumder、 Hao Chen、

Jian Wu、Keivan Esfarjani、西松　毅、Vijay Kumar、川添良幸

 

22. 第一原理計算によるアルミニウムクラスターと水素の相互作用の解析

東北大学金属材料研究所　 川村博昭、Vijay Kumar、Qiang Sun、川添良幸

 

23. クラスター堆積法による薄膜成長過程に関するシミュレーション

東北大学金属材料研究所　 本郷研太、水関博志、川添良幸

 

24. 第一原理計算による次世代リソグラフィー技術用硝材の探索

東北大学金属材料研究所　 寺久保憲昭、西松　毅、水関博志、川添良幸、

Dorota A. Pawlak、島村清史、福田承生

 

25. Exchange Interaction and Magnetic Phase Transition in Layered Fe/Au(001)

Superlattices

IMR, Tohoku University  Jian-Tao Wang, Lei Zhou and Yoshiyuki Kawazoe

Institute of Physics, Chinese Academy of Science  Ding-Sheng Wang

 

26. 第一原理計算によるNe原子と炭素クラスターの高速衝突についての研究

東北大学金属材料研究所　 森里嗣生、川添良幸

横浜国立大学　 大野かおる

 

27. Estimation of Second and Third Virial Coefficient of Lattice Polymer with

Various Topology

IMR, Tohoku University  Kazuhito Shida and Yoshiyuki Kawazoe

Yokohama National University  Kaoru Ohno

 

28. 全電子混合基底法によるバナジウムクラスターの構造最適化計算

（株）コーデック

栄造、長内弘喜

横浜国立大学　 大野かおる

東北大学金属材料研究所　 Marcel Sluiter、川添良幸

 

29. Lattice Dynamics Simulations of Clathrate Compounds

IMR, Tohoku University  R. V. Belosludov, N. D. Luzhkovskaya and Y. Kawazoe

Institute of Inorganic Chemistry V. R. Belosludov, V. P. Shpakov, T. M. Inerbaev

Steacie Institute for Molecular Sciences J. S. Tse

 

30. 第一原理計算GW近似によるカリウムクラスターの準粒子エネルギー計算

東北大学金属材料研究所　 石井　聡、川添良幸

横浜国立大学　 大野かおる

 

31. マンガン酸化物における軌道励起と共鳴非弾性X線散乱

東京大学大学院工学系研究科物理工学専攻　 石原純夫

東北大学金属材料研究所　 近藤　浩、前川禎通

 

32. コバルト酸化物の熱起電力

東北大学金属材料研究所　小椎八重航、筒井健二、前川禎通

 

33. ペロフスカイト型Mn酸化物における軌道の自由度と共鳴非弾性

X線散乱の理論

東北大学金属材料研究所　 近藤　浩、前川禎通

東京大学大学院工学系研究科物理工学専攻　 石原純夫

 

34. 銅酸化物高温超伝導体のストライプにおける非磁性不純物効果

東北大学金属材料研究所　 高橋　亮、遠山貴己、前川禎通

　　　

35. First-Principles Studies on Pd Intercalated Graphite

IMR, Tohoku University  Q. Sun, Q. Wang, Y. Kawazoe

Institute of Physics, Chinese Academica Sinica   D. S. Wang

Institute of Scientific and Industrial Research, Osaka University  T. Oku

 

.原著論文

 

＜1999年＞

1. Numerical Simulation of Convection Depth in Shear Cell under

Microgravity

Adv. Space Res., 24[10] (1999) pp.1321-1324

Zhong Zeng, Hiroshi Mizuseki, Kyoko Ichinoseki, Kazuyuki Higashino

and Yoshiyuki Kawazoe

 

 2. The Effect of Segregation and Partial Order on the Thermodynamics of

(111) Antiphase Boundaries in Ni₃Al

Comput. Mater. Sci., 14 (1999) pp.283-290

Marcel Sluiter, Yuichi Hashi and Yoshiyuki Kawazoe

 

 3. Weak Universality of a Site-Percolation Model with Two Different

Sizes of Particles on a Square Lattice

J. Phys. Soc. Jpn., 68[12] (1999) pp.3755-3758

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno and Yoshiyuki Kawazoe

 

4. Atomic Structure of Pd-intercalated Graphite by High-Resolution Electron Microscopy

and First Principles Calculations

Mater Trans., JIM, 40[11] (1999.11) pp.1213-1218

T. Oku, Q. Sun, D. S. Wang, Q. Wang, Y. Kawazoe, G. Schmid and K. Suganuma

 

5. Preferential Formation of Fe₁₃O₈ Clusters in a Reactive Laser Vaporization Cluster

Source

J. Phys. Soc. Jpn., 68[11] (1999.11) pp.3497-3499

M. Sakurai, K. Sumiyama, Q. Sun and Y. Kawazoe

 

 6. Lattice Relaxation of Monosize CeO_2-x Nanocrystalline Particles

Appl. Surf. Sci., 152[1-2] (1999.11) pp.53-56

S. Tsunekawa, R. Sahara, Y. Kawazoe and K. Ishikawa

 

 7. Modelling of Phase Transitions by First-Principle Methods

Phase Transitions, 65[1-4] (1999.11) pp.73-77

K. Parlinski and Y. Kawazoe

 

 8. Torsional Structure in Poly (Para-Phenylene Vinylene)

Synth. Met., 101[1-3] (1999.5) pp.304-305

R. T. Fu, M. Sluiter, C. Q. Wu, X. Sun and Y. Kawazoe

 

9. Fourier Transform Infrared and Mass Spectrometry Studies of a Photoirradiated

K_xC₆₀ Film

Eur. Phys. J.，D 9[1-4] (1999.12) pp.363-367

J. Onoe, Y. Hashi, K. Esfarjani, Y. Kawazoe and K. Takeuchi

 

10. Effects of Complexing Agent on the Morphology and Porosity of Electroless

Nickel Deposits

Trans. IMF, 77[5] (1999) pp.181-184

Ying Jin, Dongbai Sun, Jing-Zhi Yu and Dejun Yang

 

＜2000年＞

 1. Silicon Doped Icosahedral, Cuboctahedral, and Decahedral Cluster

of Aluminum

Phys. Rev. B, 61[12] (2000) pp.8541-8547

Vijay Kumar, Satadeep Bhattacharjee and Yoshiyuki Kawazoe

 

 2. First-Principles Studies on the Intrinsic Stability of the Magic Fe₁₃O₈ Cluster

Phys. Rev. B, 61[8] (2000) pp.5781-5785

Qiang Sun, Qian Wang, Parlinski Krzystof, Jing-Zhi Yu, Yuichi Hashi,

Xing Gao Gong and Yoshiyuki Kawazoe

 

 3. A New Crystal Growth Model Based on a Stochastic Method under an

External Field

Model. Simul. Mater. Sci. Eng., 8 (2000) pp.1-11

Hiroshi Mizuseki, Kazumi Tanaka, Kaoru Ohno and Yoshiyuki Kawazoe

 

 4. Electric-Field Effects on Electronic Tunneling Transport in Magnetic

Barrier Structures

Phys. Rev. B, 61[3] (2000) pp.1782-1731

Yong Guo, Hao Wang, Bing-Lin Gu and Yoshiyuki Kawazoe

 

 5. Structure of Pb-Intercalated Graphite Onions Formed by Electron Beam Irradiation

Mol. Cryst. and Liq. Cryst., 340 (2000) pp.95-100

Takeo Oku，Gunter Schmid，Katsuaki Suganuma，Qiang Sun

and Yoshiyuki Kawazoe

 

 6. Exchange Interaction and Magnetic Phase Transition in Layered

Fe/Au(001) Superlattices

Phys. Rev. B, 62[5] (2000) pp.3354-3360

Jian-Tao Wang, Lei Zhou, Ding-Sheng Wang and Yoshiyuki Kawazoe

 

 7. Ground State Structures of Neutral and Charged Ti Clusters

Containing 2 to 16 Atoms

Mater. Trans. JIM, 41[5] (2000) pp.635-638

Akito Taneda and Yoshiyuki Kawazoe

 

 8. Spin-Dependent Electronic States and Magnetoconductance

in a Magnetic Quantum Antidot

J. Phys.: Condens. Matter, 12 (2000) pp.3359-3367

Yong Guo, Bin Wang, Hui Hu, Jing-Zhi Yu, Bing-Lin Gu

and Yoshiyuki Kawazoe

 

 9. Study on Local Structures of C_xN_1-x Films by First-Principles

1s Orbital Energy Calculations

Mater. Trans. JIM, 41[5] (2000) pp.628-630

Tsuguo Morisato, Kaoru Ohno, Yoshiyuki Kawazoe and Isao Kusunoki

 

10. Prediction of Solution Enthalpies of Substitutional Impurities in Aluminium

Model. Simul. Mater. Sci. Eng., 8 (2000) pp.221-232

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

11. Electron-Spin Polarization in Magnetically Modulated Quantum Structure

Phys. Rev. B, 62[4] (2000) pp.2635-2639

Yong Guo，Bing-Lin Gu，Zhong Zeng，Jing-Zhi Yu and Yoshiyuki Kawazoe

 

12. Simulation of Electrochemical Deposition Process by

a Multiparticle Diffusive Aggregation Model

J. Appl. Phys., 87[9] (2000) pp.4611-4616

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

13. Monte Calro Analysis of the Osmotic Pressure of Athermal

Polymer Solutions in Dilute and Semi-dilute Regimes

Computational and Theoretical Polymer Science, 10 (2000) pp.281-285

Kazuhito Shida，Kaoru Ohno，Masayuki Kimura and Yoshiyuki Kawazoe

 

14. Effect of Magnetic Transition on Hydrogen Solubility in Ni

Mater. Trans. JIM, 41[5] (2000) pp.621-623

Jing-Zhi Yu, Qiang Sun, Utako Onose, Yoko Akiyama and Yoshiyuki Kawazoe

 

15. Ab Initio-Monte Carlo Studies on the Finite-Temperature

Properties of L1₀ FeAu Superlattice

Mater. Trans. JIM, 41[5] (2000) pp.601-604

Jian-Tao Wang, Lei Zhou, Ding-Sheng Wang and Yoshiyuki Kawazoe

 

16. In Situ FTIR, XPS, and STM Studies of the Nano-Structure

of a Photopolymerized C₆₀ Film

Mol. Cryst. and Liq. Cryst., 340 (2000) pp.689-694

Jun Onoe，Tomonobu Nakayama，Aiko Nakao，Yuichi Hashi，

Keivan Esfarjani，Yoshiyuki Kawazoe，Masakazu Aono and Kazuo Takeuchi

 

17. Coherent Transport through Carbon Nanotubes　with Finite Length

Mater. Trans. JIM, 41[5] (2000) pp.571-573

Jian Wu, Bing-Lin Gu, Jing-Zhi Yu and Yoshiyuki Kawazoe

 

18. A Modified CCA Model Describing Gelation Processes

Computational and Theoretical Polymer Science, 10 (2000) pp.269-274

Kaoru Ohno and Yoshiyuki Kawazoe

 

19. First-Principles Studies on Magnetism of Ni Clusters Coated and Alloyed with Pd

Phys. Lett. A, 267 (2000) pp.394-402

Qian Wang, Qiang Sun, Jing-Zhi Yu, Yuichi Hashi and Yoshiyuki Kawazoe

 

20. Ab Initio Molecular Dynamics Simulation for the Insertion Process

of Si and Ca Atoms into C₇₄

Mater. Sci. Eng., A, 290 (2000) pp.6-10

Keiichiro Shiga, Kaoru Ohno, Yoshiyuki Kawazoe, Yutaka Maruyama,

Takaichi Hirata, Rikizo Hatakeyama and Noriyoshi Sato

 

21. First-Principles Studies on Pb Intercalated Graphite

Mol. Cryst. and Liq. Cryst., 340 (2000) pp.283-288

Qiang Sun, Ding Sheng Wang, Qian Wang, Takeo Oku and Yoshiyuki Kawazoe

 

22. Ab Initio Study of Phonons and Structural Stabilities of the Perovskite-Type MgSiO₃

Eur. Phys. J. B, 16 (2000) pp.49-58

Krzystof Parlinski and Yoshiyuki Kawazoe

 

23. Ab Initio Study of Phonons in the Rutile Structure of SnO₂ under Pressure

Eur. Pys. J. B, 13 (2000) pp.679-683

Krzystof Parlinski and Yoshiyuki Kawazoe

 

24. Mechanical Stability of Gas Hydrates under Pressure

Annals of the New York Academy of Sciences, 912 (2000) pp.993-1002

Vladimir Romanovich Belosludov, Vladimir Petrovich Shpakov,

John S. Tse, Rodion Vladimirovich Belosludov and Yoshiyuki Kawazoe

 

25. Structures of Magic Ba Clusters and Magic Ba Suboxide Clusters

Phys. Rev. A, 62[6] (2000) pp.632031-632036

Qian Wang, Qiang Sun, Jing Zhi Yu, Bing Lin Gu, Yoshiyuki Kawazoe

and Hashi Yuichi

 

26. Monte Carlo Study of the Second Virial Coefficient and Statistical

Exponent of Star Polymers with Large Numbers of Branches

Macromolecules, 33[20] (2000) pp.7655-7662

Kazuhito Shida, Kaoru Ohno, Masayuki Kimura and Yoshiyuki Kawazoe

 

27. Geometry and Electronic Structures of Magic Transition-Metal Oxide

Clusters M₉O₆( M=Fe, Co, and Ni )

Phys. Rev. B, 62[12] (2000) pp.8500-8507

Qiang Sun, Masaki Sakurai, Qian Wang, Jing Zhi Yu,

Guang Hou Wang, Kenji Sumiyama and Kawazoe Yoshiyuki

 

28. Finite Size Effects in Carbon Nanotubes

Appl. Phys. Lett., 77[16] (2000) pp.2554-2556

Jian Wu, Wenhui Duan, Bing- Lin Gu, Jing- Zhi Yu and Yoshiyuki Kawazoe

 

29. First-Principles Calculation on Dissociation of Hydrogen Molecule in Nickel

Mater. Trans. JIM, 41[9] (2000) pp.1114-1117

Jing Zhi Yu, Qiang Sun, Qian Wang, Utako Onose, Yoko Akiyama

and Yoshiyuki Kawazoe

 

30. Spin-Polarized Transport Through a ZnSe/Zn_1-xMn_xSe Heterostructure

under an Applied Electric Field

J. Appl. Phys., 88[11] (2000) pp.6614-6617

Yong Guo, Hao Wang, Bing- Lin Gu and Yoshiyuki Kawazoe

 

31. Tunneling Transport of Two-Dimensional Spin-Polarized Electrons

Through Magnetic Quantum Structures  (in Chinese)

Acta Phys. Sin., 49[9] (2000) pp.1814-1820

Yong Guo, Bing Lin Gu and Yoshiyuki Kawazoe

 

32. Electron Coherent Tunneling in Low-Dimensional Magnetic Quantum Structures

Physica, E8 (2000) pp.146-153

Yong Guo, Hao Wang, Bing-Lin Gu and Yoshiyuki Kawazoe

 

33. Origin of the Blue Shift in Ultraviolet Absorption Spectra of

Nanocrystalline CeO_2-x Particles

Mater. Trans. JIM, 41[8] (2000) pp.1104-1107

Shin Tsunekawa, Ryoji Sahara, Yoshiyuki Kawazoe and Atsuo Kasuya

 

34. Systematic Study of Foreign-Atom-Doped Fullerenes by Using a Nuclear

Recoil Method and Their MD Simulation

J. Chem. Phys., 112[6] (2000) pp.2834-2842

T. Ohtsuki, K. Ohno, K. Shiga and Y. Kawazoe, Y. Maruyama and K. Masumoto

 

35.Theoretical Insights into Fullerenes Adsorbed on Surfaces: Comparison with STM Studies

Advances in Scanning Probe Microscopy, PG (2000) pp.113-142

Kaoru Ohno and Yoshiyuki Kawazoe

 

36. Coulomb Expansion of a Van der Waals C₆₀ Solid Film

Sci. China Ser., A 43[11] (2000) pp.1224-1232

Q. K. Xue, J. L. Li, M. Sun, H. Lu, T. Hashizume, Y. Hasegawa, K. Ohno,

Z. Q. Li, Y. Kawazoe, T. Sakurai, H. Kamiyama and H. Shinohara

 

37. Origin of Anomalous Lattice Expansion in Oxide Nanoparticles

Phys. Rev. Lett., 85[16] (2000) pp.3440-3443

S. Tsunekawa, K. Ishikawa, Z-Q. Li, Y. Kawazoe and A. Kasuya

 

38. Critical Size and Anomalous Lattice Expansion in Nanocrystalline BaTiO₃ Particles

Phys. Rev. B, 62[5] (2000) pp.3065-3070

S. Tsunekawa, S. Ito, T. Mori, K. Ishikawa, Z-Q. Li and Y. Kawazoe

 

39. Growth Processes of Magnetic Clusters Studied by Direct Simulation Monte Carlo Method

J. Appl. Phys., 87[9] (2000) pp.6561-6563 Part 3

Hiroshi Mizuseki, Yoing Jin, Yoshiyuki Kawazoe and Luc T. Wille

 

40. Positron Confinement in Ultrafine Embedded Particles: Quantum-Dot-Like State in

an Fe-Cu Alloy

Phys. Rev. B, 61[10] (2000) pp.6574-6578

Y. Nagai, M. Hasegawa, Z. Tang and A. Hempel, K. Yubuta, T. Shimamura,

Y. Kawazoe, A. Kawai and F. Kano

 

41. Ab Initio Study of Transitory Metastable Phases Solidified by Drop-Tube Processing

Model. Simul. Mater. Sci. Eng., 8 (2000) pp.233-237

Cecile Berne, Alain Pasturel, Marcel Sluiter and Bernard Vinet

 

42. X-ray Photoelectron Spectroscopy and Ab Initio Molecular-Dynamics Studies of

an Air-Exposed C₆₀ Film

Trans. Mat. Soc. J., 25[4] (2000) pp.1011-1014

Jun Onoe, Kaoru Ohno, Yoshiyuki Kawazoe and Kazuo Takeuchi

 

43. Theory of Orbital Excitation and Resonant Inelastic X-ray Scattering in Manganites

Phys. Rev. B, 62[4] (2000) pp.2338-2345

Sumio Ishihara and Sadamichi Maekawa

 

44. Orbital Ordering and Resonant X-ray Scattering in Layered Manganites

Phys. Rev. B, 62[9] (2000) pp.5690-5695

Sumio Ishihara and Sadamichi Maekawa

 

45. Thermopower in Cobalt Oxides

Phys. Rev. B, 62[11] (2000) pp.6869-6872

W. Koshibae, K. Tsutusi and S. Maekawa

 

46. Theory of Orbital Ordering, Fluctuation, and Resonant X-ray Scattering in

Manganites

Phys. Rev. B, 62[14] (2000) pp.R9252-R9255

Sumio Ishihara and Sadamichi Maekawa

 

＜2001年＞

1. How Well Can Physical, Chemical, and Mechanical Properties of Materials

be Predicted by Ab Initio Techniques?

Materials and Design, 22 (2001) pp.61-67

Yoshiyuki Kawazoe

 

2. Ab Initio Studies of Phonons in CaTiO₃

J. Chem. Phys., 114[5] (2001) pp.2395-2400

K. Parlinski, Y. Kawazoe and Y. Waseda

 

3. Evolution of Electronic States and Abnormal Multishell Relaxations in Strontium Clusters

Phys. Rev. B, 63 (2001) pp.754101-754109

Vijay Kumar and Yoshiyuki Kawazoe

 

 4. First-Principles Studies on Pure and Doped C₃₂ Clusters

J. Phys.:Cond. Mat., 13 (2001) pp.1931-1938

Q. Sun, Q. Wang, J. Z. Yu, K Ohno and Y Kawazoe

 

 5. Ab Initio GW Quasiparticle Energies of Small Sodium Clusters by an All-Electron

Mixed-Basis Approach

Phys. Rev. B, 63[15] (2001) pp.1551041-1551046

Soh Ishii, Kaoru Ohno, Yoshiyuki Kawazoe and Steven G Louie

 

 6. A Monte Carlo Simulation on the Process of Cluster Deposition

Mater. Trans., 42[3] (2001) pp.439-442

Kenta Hongo, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

 7. Molecular Dynamics Simulation of Temperature Dependence of Dislocation

Behavior in fcc Ni Single Crystal under Tensile Condition

Mater. Trans., 42[3] (2001) pp.425-428

Tomoyasu Aihara, Ryota Kaneko, Marcel Henricus Franciscus Sluiter

and Yoshiyuki Kawazoe

 

 8. Real-Space Representation of Electron Localization and Shell Structure

in Jelliumlike Clusters

Phys. Rev. B, 63[19] (2001) pp.1934081-1934084

Q. Sun, Q. Wang, J. Z. Yu, V. Kumar and Y. Kawazoe

 

 9. Strain Dependence of Solute Atom Energy in Aluminum-Rich Alloys

Mater. Trans., 42[3] (2001) pp.429-431

Sornthep Vannarat, Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

10. Nonmetal-Metal Transition in Ba_n Clusters

Solid State Commun., 117 (2001) pp.635-639

Q. Sun, Q. Wang, J. Z. Yu and Y. Kawazoe

 

11. Icosahedral Growth and Non-Metal-Metal Transition in Strontium Clusters

Scr. Mater., 44 (2001) pp.1949-1953

Vijay Kumar and Yoshiyuki Kawazoe

 

12. Spin-Resonant Suppression and Enhancement in ZnSe/Zn_1-xMn_xSe

Multilayer Heterostructures

Phys. Rev. B, 63[21] (2001) pp.2144151-2144156

Yong Guo, Bing-Lin Gu, Hao Wang and Yoshiyuki Kawazoe

 

13. Quantum Size Effect and Temperature Effect on Spin-Polarized Transport

in ZnSe/ Zn_1-xMn_xSe Multilayers

Phys. Lett. A, 284 (2001) pp.205-215

Yong Guo, Jun-Qiang Lu, Zhong Zeng, Qian Wang, Bing-Lin Gu

and Yoshiyuki Kawazoe

 

14. Why the All-Electron Full-Potential Approach is Suitable for

Calculations on Fullerenes and Nanotubes?

J. Molecular Graphics and Modelling, 19 (2001) pp.270-273

Yoshiyuki Kawazoe, Kaoru Ohno, Keivan Esfarjani, Yutaka Maruyama,

Keiichirou Shiga and Amir Abbas Farajian

 

15. Ab-Initio Quasiparticle Energies of Small Sodium Clusters by the GW Approximation

Scr. Mater., 44 (2001) pp.1963-1966

S. Ishii, K. Ohno and Y. Kawazoe

 

16. Multiscale Simulation of Cluster Growth and Deposition Processes by

Direct Simulation Monte Carlo Method

Scr. Mater., 44 (2001) pp.1911-1914

H. Mizuseki, K. Hongo, Y. Kawazoe and L. T. Wille

 

17. Hund's Rule in Metal Clusters: Prediction of High Magnetic Moment State of Al₁₂Cu

From First-Principles Calculations

Phys. Rev. B, 64 (2001) pp.1154051-1154055

Vijay Kumar and Yoshiyuki Kawazoe

 

.国際会議発表論文

 

＜2000年＞

 1. Orbital Correlation Effects to Very Small Transition Metal Microclusters

The Symposium on Strongly Correlated Electron Systems,

Recife, Brazil (2000.8.6-11) p.52

Lei Zhou, Jian-Tao Wang, Yoshiyuki Kawazoe and Ding-Sheng Wang

 

 2. Role of Orbital Correlation in Magnetocrystalline Anisotropy and Orbital

Polarization in Transition Metal Thin Films

The Symposium on Strongly Correlated Electron Systems,

Recife, Brazil (2000.8.6-11) p.312

Lei Zhou, Yoshiyuki Kawazoe, Ding-Sheng Wang and PingSheng

 

 3. Exchange Interaction and Magnetic Phase Transition In Layered Fe/Au Superlattices

The Symposium on Strongly Correlated Electron Systems,

Recife, Brazil (2000.8.6-11) p.321

Jian-Tao Wang, Lei Zhou, Yoshiyuki Kawazoe and Ding- Sheng Wang

 

 4. New Materials Formation in Carbon Clusters by Using Nuclear Recoil Method

Fifth International Conference on Nanostructured Materials,

Sendai, Japan (2000.8.20-25) p.67

T. Ohtsuki, J. Kasagi, K. Ohno, K. Shiga and Y. Kawazoe

 

 5. Abnormal Intermolecular Interaction between Overlayer C₆₀ Molecules Due to

Induced Dipole Moments in C₆₀ Thin Films Adsorbed on Substrates

Fifth International Conference on Nanostructured Materials,

Sendai, Japan (2000.8.20-25) p.170

Kaoru Ohno and Yoshiyuki Kawazoe

 

 6. Formation of N-doped C₆₀

Fifth International Conference on Nanostructured Materials

Sendai, Japan (2000.8.20-25) p.172

Keiichiro Shiga, Kaoru Ohno, Yoshiyuki Kawazoe and Tsutomu Ohtsuki

 

 7. Multiscale Simulation of Cluster Growth and Deposition Processes by Direct

Simulation Monte Carlo Method