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. Interactions of Molecular Devices on the Metal Substrate

IMR, Tohoku University   Chiranjib Majumder, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

 

2. First-Principles Studies on Structures and Properties of (BN)_x

Metallofullerene

IMR, Tohoku University   Q. Wang, Q. Sun, J. -Z. Yu, T. M. Briere

and Y. Kawazoe

 

3. A Statistical Criterion of the Consistency of the Pairwise Comparison Matrices

IMR, Tohoku University   J. Q. Chen, Z. Zeng, H. Mizuseki and

Y. Kawazoe

Department of Engineering Mechanics, Chongqing University   

Z. L. Wang,

 

4. Sodium Adsorption on Si (111) 7×7

IMR, Tohoku University   T. M. Briere, V. Kumar and Y. Kawazoe

 

5. 次世代紫外領域光透過単結晶の設計

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、島村清史、福田承生

Institute of Electronic Materials Technology (ITME)　Dorota A. PAWLAK

 

6. 分子デバイス用シクロデキストリン-ポリチオフェン包摂化合物

分子絶縁被覆導線の構造と電子状態

東北大学金属材料研究所　佐藤博之、Rodion V. Belosludov、

Amir A. Farajain、水関博志、川添良幸

 

7. 3ｄ 遷移金属原子をドープした単層カーボンナノチューブの構造と物性

東北大学金属材料研究所　八木陽介、Tina M. Briere、Vijay Kumar、

Marcel Sluiter、川添良幸

 

8. PNX分子による分子整流器シミュレーション研究

東北大学金属材料研究所　新村健二、水関博志、Chiranjib Majumder、

川添良幸

 

9. 第一原理計算によるAl_nH_3nクラスターの構造と安定性の解析

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

川添良幸

 

10. モンテカルロ直接法によるクラスター気相成長シミュレーション

東北大学金属材料研究所  本郷研太、水関博志、川添良幸

 

11. Three-dimensional Oscillatory Convection of LiCaAlF₆ Melts in Czochralski

Crystal Growth

IMR, Tohoku University   Zhong Zeng, Hiroshi Mizuseki,

Kiyoshi Shimamura, Tsuguo Fukuda and Yoshiyuki Kawazoe

 

12. Stability of Nano Systems

IMR, Tohoku University   Q. Sun and Y. Kawazoe

 

13. First Principles Studies of Metal and Semiconductor Clusters

IMR, Tohoku University   Vijay Kumar and Yoshiyuki Kawazoe

 

14. 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、五十嵐伸昭、野手竜之介、

佐藤博之、新村健二、Chiranjib Majumder、Rodion V. Belosludov、

Amir A. Farajian、Jian-Tao Wang、J. Q. Lu、J. Wu、Hao Chen、川添良幸

 

15. 全電子混合基底法によるシリコン自己格子間原子のXPSスペクトルの予想

東北大学金属材料研究所　　西松　毅、水関博志、川添良幸

セイコーエプソン株式会社研究開発本部　　宮田正靖、上原正光

日立基礎研究所　橋詰富博

 

16.

Elastic Moduli and Mechanical Stability of Clathrate Hydrates of Cubic Structure

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

Y. Kawazoe

Institute of Inorganic Chemistry    T. M. Inerbaev and V. R. Belosludov

 

17. Molecular Enamel Wires for Electronic Device

IMR, Tohoku University    R. V. Belosludov, H. Sato, A. A. Farajian,

H. Mizuseki, K. Ichinoseki and Y. Kawazoe

 

18. Role of Guest Molecules on the Stability of Different Cagelike Structures of

Large Water Clusters Investigated by First-principles Calculations

IMR, Tohoku University    R. V. Belosludov, N. D. Luzhkovskaya,

H. Mizuseki and Y. Kawazoe

Institute of Inorganic Chemistry    V. R. Belosludov and

F. A. Kuznetsov

 

19. Application of Carbon Nanotube Body to Unique Emitter: A First-Principles Study

IMR, Tohoku University    Gang Zhou and Yoshiyuki Kawazoe

 

20. 第一原理計算によるSiO₂/Si界面構造の研究

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

 

21. Structure and Stability of Bi Dimer Linear Chains on Si (001) Surfaces

IMR, Tohoku University    Jian-Tao Wang, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

Advanced Research Laboratory, Hitachi, Ltd.,    Tomihiro Hashizume

Institute of Physics, Chinese Academy of Science    En-Ge Wang

and Ding –Sheng

 

22. Prediction of Intermixing Tendencies in Garnets: Pyrope and Grossular

IMR, Tohoku University    Marcel H. F. Sluiter and Yoshiyuki Kawazoe

Institut fur Mineralogie, Universitat Munster    Victor Vinograd

 

23. Phase Transformations in Single Wall Carbon Nanotube Bundles under

Compression

IMR, Tohoku University    Marcel H. F. Sluiter, Vijay Kumar

and Yoshiyuki Kawazoe

 

24. Doped Si Nano-wires

IMR, Tohoku University    Abhishek Kr. Singh, Vijay Kumar,

Tina M. Briere and Y. Kawazoe

 

25. 第一原理GW近似によるアルカリ金属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

 

26. Structure and Magnetic Properties of Mn Clusters

IMR, Tohoku University    T. M. Briere, M. H. F. Sluiter, V. Kumar

and Y. Kawazoe

 

27. Spin-polarized Transport through Doped Nanotubes Junctions in Presence of

Applied Magnetic Field

IMR, Tohoku University    A. A. Farajian, H. Mizuseki and Y. Kawazoe

 

28. Tight-binding Study of Mechanically Deformed Carbon Nanotubes

IMR, Tohoku University    A. A. Farajian, B. I. Yakobson, H. Mizuseki

and Y. Kawazoe

 

29. 全電子混合基底法プログラムの高精度化とその応用

横浜国立大学大学院工学研究院　　大野かおる

横浜国立大学工学部　　志賀圭一郎

東北大学金属材料研究所　　森里嗣生、石井　聡、川添良幸

 

30. 生体高分子の構造と機能：新材料への応用に向けて

弘前大学理工学部　　種田晃人、清水俊夫

東北大学金属材料研究所　　川添良幸

 

31. Ab Initio Modeling of Real Molecular Logic Devices

Center for Advanced Study, Tsinghua University    J. Q. Lu and J. Wu

Physics Department, Fudan University    H. Chen

IMR, Tohoku University    H. Mizuseki and Y. Kawazoe

 

32. Ni₆及びNi_４クラスターとメタノール反応過程の第一原理計算

横浜国立大学工学部　　志賀圭一郎

横浜国立大学大学院工学研究院　　大野かおる

東北大学金属材料研究所　　川添良幸

 

33. 繰り込みポテンシャルを用いた格子モデルによるCu-Au合金の熱力学的特性

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

横浜国立大学大学院工学研究院　　大野かおる

 

34. 全電子混合基底法による遷移金属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

横浜国立大学大学院工学研究院　　大野かおる

東北大学金属材料研究所　　Marcel Sluiter、　川添良幸

 

35. Computer Simulation of Double-tethered Polymers

Center for Interdisciplinaly Research, Tohoku University    

Kazuhito Shida

IMR, Tohoku University    Yoshiyuki Kawazoe

 

36. Spin-polarized Transport Properties in Diluted Magnetic Semiconductor

Heterostructures

Department of Physics, Tsinghua University    Yong Guo, Bing-Lin Gu,

Jin-Qiang Lu, Hao Wang, Bin Wang and Xin-Yi Chen

IMR, Tohoku University    Yoshiyuki Kawazoe

 

37. セメントの水和生成物の形成過程に関する数値シミュレーション

秋田高専環境都市工学科　　　桜田良治

東北大学金属材料研究所　　　余　京智、川添良幸

 

38. Precipitating of Copper in Dilute Fe-Cu Alloys

IMR, Tohoku University    Z. Tang, Y. Nagai and M. Hasegawa

 

39. 遷移金属酸化物における軌道秩序、揺らぎのその観測

東京大学大学院工学系研究科物理工学専攻　　石原純夫

 

40. モット絶縁体の共鳴２マグノンラマン散乱

東北大学金属材料研究所　　小野寺啓祥、筒井健二、遠山貴己、

前川禎通

 

41. 二次元モット絶縁体の光励起状態と非線形光学応答

東北大学金属材料研究所　　高橋　亮、遠山貴己、前川禎通

 

42. 銅酸化物におけるフォノン励起スペクトルの電子間相互作用の効果

東北大学金属材料研究所　　筒井健二

 

43. 一次元モット絶縁体の非線形光学応答の研究

東北大学金属材料研究所　　遠山貴己、前川禎通

 

44. 厳密対角化法によるt-J模型の励起スペクトルの研究

東北大学金属材料研究所　　遠山貴己、前川禎通

 

45. ペロフスカイト型Mn酸化物における共鳴非弾性X線散乱の理論

東北大学金属材料研究所　　近藤　浩、筒井健二、前川禎通

東北大学理学部物性理論　　石原純夫

 

46. 強相関電子系の熱起電力：スピンと軌道の役割

東北大学金属材料研究所　　小椎八重航、前川禎通

 

47. 超伝導体へのスピン注入の理論的研究

東北大学金属材料研究所　　山下太郎、高橋三郎、前川禎通

東北大学大学院　情報科学研究科　　今村裕志

 

48. 多層系高温超伝導体の電子状態と超伝導振幅

東北大学金属材料研究所　　森　道康、遠山貴己、前川禎通

 

49. 超伝導体におけるスピン・ホール効果

東北大学金属材料研究所　　高橋三郎、前川禎通

 

50. エッジ共有型銅酸化物の共鳴非弾性X線散乱

東北大学金属材料研究所　　吉岡一宏

 

51. Ni-Bi系の１対１近傍の状態図

東北大学金属材料研究所　　吉田　肇、嶋　敏之

 

52. CZ法による酸化物単結晶育成時の熱流動解析

東北大学金属材料研究所　　島村清史、福田承生

東北大学多元物質科学研究所　　小林正樹、塚田隆夫、宝沢光紀

 

53. 一方向凝固過程における多結晶化メカニズム

東北大学金属材料研究所　　宇治原徹、佐崎　元、藤原航三、

宇佐美徳隆、中嶋一雄

 

54. 冷凍機冷却下における酸化物超電導線の熱的安定性

強磁場超伝導材料研究センター　　西島　元、淡路　智、渡辺和雄

岡山大学工学部　　　　　　　　　　　　村瀬　暁

 

.原著論文

 

＜2001年＞

1. Formation of New Materials in Fullerene by Using Nuclear Recoil: Antimony Case

Scr. Mater., 44 (2001) pp.1575-1578

Tsutomu Ohtsuki, Kaoru Ohno, Keiichirou Shiga, Yoshiyuki Kawazoe,

Yutaka Maruyama, Koji Shikano and Kazuyoshi Masumoto

 

2. Excitons and Band Structure of Highly Anisotropic GaTe Single Crystals

Phys. Rev. B, 64 (2001) pp.352101-352109

Aishi Yamamoto, Atsushi Syouji, Takenari Goto, Erkin Kulatov,

Kaoru Ohno, Yoshiyuki Kawazoe, Kazuhito Uchida and Noboru Miura

 

3. Abnormal Intermolecular Interaction between Overlayer C₆₀ Molecules Due to

 Induced Dipole Moments in C₆₀ Thin Films Adsorbed on Substrates

Scr. Mater., 44 (2001) pp.1579-1582

Kaoru Ohno and Yoshiyuki Kawazoe

 

4. Theoretical Study of Hydrogen-related Complexes in Diamond for Low-resistive

N-type Diamond Semiconductor

Physica B, 302-303 (2001) pp.149-154

Takeshi Nishimatsu, Hiroshi Katayama-Yoshida and Nozomi Orita

 

5. Metallic Coverings of Calcium on C₆₀

Chem. Phys. Lett., 334 (2001) pp.238-244

Xin-Gao Gong and Vijay Kumar

 

6. Lattice Monte Carlo Simulation with a Renormalized Potential in Si

J. Cryst. Growth, 229 (2001) pp.610-614

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno, Hiroshi Kubo and

Yoshiyuki Kawazoe

 

7. Metal-encapsulated Fullerenelike and Cubic Caged Clusters of Silicon

Phys. Rev. Lett., 87[4] (2001) pp.455031-455034

Vijay Kumar and Yoshiyuki Kawazoe

 

8. Spin-resonant Splitting in Magnetically Modulated Semimagnetic Semiconductor

   Superlattices

Phys. Rev. B, 64 (2001) pp.1553121-1553129

Yong Guo, Jun-Qiang Lu, Bing-Lin Gu and Yoshiyuki Kawazoe

 

9. Three-dimensional Oscillatory Thermocapillary Convection in Liquid Bridge

   under Microgravity

International Journal of Heat and Mass Trans., 44 (2001) pp.3765-3774

Zhong Zeng, Hiroshi Mizuseki, Kiyoshi Shimamura, Tsuguo Fukuda,

Kazuyuki Higashino and Yoshiyuki Kawazoe

 

10. Marangoni Convection in Model of Floating Zone under Microgravity

J. Cryst. Growth, 229 (2001) pp.601-604

Zhong Zeng, Hiroshi Mizuseki, Kiyoshi Shimamura, Kazuyuki Higashino,

Tsuguo Fukuda and Yoshiyuki Kawazoe

 

11. Electron Standing-wave Observation in the Pd Overlayer on Au (111)

and Cu (111) Surfaces by Scanning Tunneling Microscopy

Phys. Rev. B, 64 (2001) pp.814031-814034

Takayuki Suzuki, Yasuhiro Hasegawa, Zhi-Qiang Li, Kaoru Ohno,

Yoshiyuki Kawazoe and Toshio Sakurai

 

12. Capacitance of Magic Ba_n Clusters

Scr. Mater., 44 (2001) pp.1959-1962

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

Yoshiyuki Kawazoe

 

13. Realization of an Effective Ultrahigh Magnetic Field on a Nanoscale

J. Phys.: Condens. Matter, 13 (2001) pp.L49-L55

Siu-Tat Chui, Jian-Tao Wang, Lei Zhou, Keivan Esfarjani and

Yoshiyuki Kawazoe

 

14. Magnetic Phase Competing in MnAu Systems

Appl. Phys. Lett., 79[10] (2001) pp.1507-1509

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

 

15. Ordering Effects in the Re-W and Re-Ta Sigma Phases

J. Phys.: Condens. Matter, 13 (2001) pp.9433-9443

Cecile Berne, Marcel Henricus Franciscus Sluiter, Yoshiyuki Kawazoe and

Alain Pasturel

 

16. Site Occupancy in the Re-W Sigma Phase

Phys. Rev. B, 64 (2001) pp.1441031-1441038

Cecile Berne, Marcel Henricus Franciscus Sluiter, Yoshiyuki Kawazoe,

Thomas Hansen and Alain Pasturel

 

17. Formation of Sb- and Te-doped Fullerenes by Using Nuclear Recoil and

   Molecular-dynamics Simulations

Phys. Rev. B, 64 (2001) pp.1254021-1254025

Tsutomu Ohtsuki, Kaoru Ohno, Keiichiro Shiga, Yoshiyuki Kawazoe,

Yutaka Maruyama, Koji Shikano and Kazuyoshi Masumoto

 

18. Magnetic Phase Transition and Hydrogen Solubility in Fe, Co, and Ni

J. Phase. Equilib., 22[4] (2001) pp.504-507

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

 

19. Stable Disordered Structures of Vanadium Clusters

J. Phys.: Condens. Matter, 13 (2001) pp.L305-L312

Akito Taneda, Toshio Shimizu and Yoshiyuki Kawazoe

 

20. All-electron Mixed-basis Calculation to Optimize Structures

 of Vanadium Clusters

Mater. Trans., 42[3] (2001) pp.432-434

Young-Cho Bae, Hiroki Osanai, Kaoru Ohno,

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

21. Ring Closure in Dioxin Formation Process: an Ab Initio Molecular

 Dynamics Study

J. Chem. Phys., 115[14] (2001) pp.6401-6405

Amir Abbas Farajian, Masuhiro Mikami, Pablo Ordejon and

Kazutoshi Tanabe

 

22. Structure and Interaction Mechanism in the Magic Al₁₃⁺H₂O Cluster

Phys. Rev. A, 64 (2001) pp.532031-532036

Qiang Sun, Qian Wang, Jing Zhi Yu, Tina Marie Briere and

Yoshiyuki Kawazoe

 

23. Transport Properties of a Nanotube-based Transistor

Eur. Phys. J. D, 16 (2001) pp.353-355

Keivan Esfarjani, Amir Abbas Farajian, Ebrahimi Fredand and

Yoshiyuki Kawazoe

 

24. Exchange Interaction and Magnetic Phase Transition in Layered Fe/Au

 Superlattices

J. Magn. Magn. Mater., 226-230 (2001) pp.633-634

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

 

25. Codoping Method for the Fabrication of Low-resistivity Wide Band-gap

 Semiconductors in P-type GaN, P-type AlN and N-type Diamond: Prediction

 Versus Experiment

J. Phys.:Condens. Matter, 13 (2001) pp.8901-8914

Hiroshi Katayama-Yoshida, Takeshi Nishimatsu, Tetsuya Yamamoto

and Nozomi Orita

 

26. Bipyridinium Molecular Switch: Ab Initio Electronic Structure Calculation

Mater. Trans., 42[11] (2001) pp.2276-2278

Chiranjib Majumder, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

27. Bondlengths and Phase Stability of Silicon-Germanium Alloys under Pressure

Mater. Trans., 42[11] (2001) pp.2201-2205

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

28. Ab Initio Molecular Dynamics Simulation of Ni₆

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1113-1116

Keiichiro Shiga, Kaoru Ohno and Yoshiyuki Kawazoe

 

29. Phase Separation in Fermion Droplets

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1101-1104

Keivan Esfarjani, Siu-Tat Chui, Vijay Kumar and Yoshiyuki Kawazoe

 

30. All-electron Mixed-basis Calculation to Optimize Structures

 and Electronic Properties of Vanadium Micro Clusters

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1133-1134

Young-Cho Bae, Hiroki Osanai, Kaoru Ohno,

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

31. Absolute Value of Quasiparticle Energies of Li Clusters by an

 Ab-Initio GW Approximation

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1129-1131

Soh Ishii, Kaoru Ohno and Yoshiyuki Kawazoe

 

32. Theoretical Study on Fe-based Metal Clusters:

Application in Heterogeneous Catalysis

Mater. Trans., 40[11] (2001) pp.2180-2183

Rodion Vladimirovich Belosludov, Seiichi Takami, Momoji Kubo,

Akira Miyamoto and Yoshiyuki Kawazoe

 

33. First-Principles Study of the Magic Ar₆Fe⁺ Cluster

Mater. Trans., 42[11] (2001) pp.2172-2174

Qian Wang, Qiang Sun, Tina Marie Briere and Yoshiyuki Kawazoe

 

34. Bonding Character of Hydrogen in Aluminum Clusters

Mater. Trans., 42[11] (2001) pp.2175-2179

Hiroaki Kawamura, Vijay Kumar, Qiang Sun and Yoshiyuki Kawazoe

 

35. Comparison between the Full Frequency Integration and the GPP Model in

 Ab-Initio GW Calculation of Na Clusters

Mater. Trans., 42[11] (2001) pp.2150-2152

Soh Ishii, Kaoru Ohno and Yoshiyuki Kawazoe

 

36. Molecular Scale Rectifier: Theoretical Study

J. Phys. Chem. A, 105[41] (2001) pp.9454-9459

Chiranjib Majumder, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

37. First-principles Study on High Speed Collisions between Neon Atom and

 Carbon Cluster

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1125-1128

Tsuguo Morisato, Kaoru Ohno, Yoshiyuki Kawazoe, Takashi Miura

and Lee Sang-Moo

 

38. Ab Initio Modelling of Real Molecular Logic Devices

Mater. Trans., 42[11] (2001) pp.2270-2275

Junqiang Lu, Hao Chen, Jian Wu, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

39. Direct Simulation Monte Carlo for Cluster Growth Process in Rarefied Gas

Mater. Trans., 42[11] (2001) pp.2295-2298

Ying Jin, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

40. Effect of Elastic Interaction on Self-assembled Island Spatial Arrangement

Mater. Trans., 42[11] (2001) pp.2279-2282

Sornthep Vannarat, Keivan Esfarjani, Siu-Tat Chui and Yoshiyuki Kawazoe

 

41. Structure Similarity of Mixed Buoyancy-thermocapillary Flow in Half-zone

 Liquid Bridge

Mater. Trans., 42[11] (2001) pp.2322-2331

Zhong Zeng, Hiroshi Mizuseki, Kazuyuki Higashino, Kiyoshi Shimamura,

Tsuguo Fukuda and Yoshiyuki Kawazoe

 

42. First-principles Study of Solute-dislocation Interaction in Aluminum-rich Alloys

Phys. Rev. B, 64[22] (2001) pp.2242031-2242038

Sornthep Vannarat, Marcel Henricus Franciscus Sluiter and

Yoshiyuki Kawazoe

 

43. Elastic Moduli and Absolute Stability Limits of Clathrate Hydrates of Structure

 I at Positive and Negative Pressures

Mater. Trans., 42[11] (2001) pp.2194-2200

Vladimir Romanovich Belosludov, Talgat Muratovich Inerbaev,

Natalya Dmifrievna Luzhkovskaya and Yoshiyuki Kawazoe

 

44. Ab-Initio Molecular Dynamics Study of Isomers of Tin Clusters

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1105-1108

Chiranjib Majumder, Vijay Kumar, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

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

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1151-1153

Marcel Henricus Franciscus Sluiter, Vijay Kumar and Yoshiyuki Kawazoe

 

46. Analysis of C₆₀ Insertion into Single Wall Carbon Nanotube

 by Molecular Dynamics Simulation

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1163-1165

Takafumi Ishii, Keivan Esfarjani, Yuichi Hashi, Yoshiyuki Kawazoe

and Sumio Iijima

 

47. Small Clusters of Tin: Atomic Structures, Energetics and

 Fragmentation Behavior

Phys. Rev. B, 64 (2001) pp.2334051-2334054

Chiranjib Majumder, Vijay Kumar, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

48. Cluster Growth Processes by Direct Simulation Monte Carlo Method

Appl. Phys. A, 73 (2001) pp.731-735

Hiroshi Mizuseki, Ying Jin, Yoshiyuki Kawazoe and Luc Theo Wille

 

49. Application of Single-walled Carbon Nanotube Body to Unique

 Emitter: a First-principles Study

Chem. Phys. Lett., 350 (2001) pp.386-392

Gang Zhou and Yoshiyuki Kawazoe

 

50. Structural Deformation of Single-walled Carbon Nanotubes and Fullerene

 Encapsulation Due to Magnetized-plasma Ion Irradiation

Appl. Phys. Lett., 79[25] (2001) pp.4213-4215

Goo-Hwan Jeong, Rikizo Hatakeyama, Takamichi Hirata,

Kazuyuki Tohji, Kenichi Motomiya, Noriyoshi Sato and

Yoshiyuki Kawazoe

 

51. Incorporation of Sb Atom and Fullerene by Using Nuclear Recoil and

Their MD Simulation

Trans. Mater. Res. Soc. Jpn., 26[4] (2001) pp.1159-1162

Tsutomu Ohtsuki, Kaoru Ohno, Keiichiro Shiga and Yoshiyuki Kawazoe

 

52. Formation of N-doped C₆₀ Studied by Ab Initio Molecular Dynamics Simulations

Mater. Trans., 42[11] (2001) pp.2189-2193

Keiichiro Shiga, Kaoru Ohno, Tustomu Ohtsuki and Yoshiyuki Kawazoe

 

53. Spin-tunneling Time in a Hybrid Semimagnetic/Semiconductor Heterostructure

with a Single Paramagnetic Layer

Phys. Lett. A, 291 (2001) pp.453-458

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

 

54. Asymmetry and Separation of Spin Tunneling Time in ZnSe/Zn_1-xMn_xSe

Multilayers

Eur. Phys. J. B, 23 (2001) pp.509-513

Yong Guo, Bin Wang, Bin-Lin Gu and Yoshiyuki Kawazoe

 

55. R-dependency of the Hardness of Perovskite-type RRh₃B Compounds

(R=La, Gd, Lu and Sc)

Jpn. J. Appl. Phys., 40 (2001) pp.6037-6038

Toetsu Shishido, Kunio Kudou, Shigeru Okada, Jinhua Ye,

Akira Yoshikawa, Takahiko Sasaki, Masaoki Oku, Hiroyuki Horiuchi,

Iwami Higashi, Shigemi Kohiki, Yoshiyuki Kawazoe and Kazuo Nakajima

 

56. Rotational Motion of Methane within the Confines of Zeolite NaCaA: Molecular

Dynamics and Ab Initio Calculations

Phys. Rev. E., 65 (2001) pp.112031-112036

A. V. Anil Kumar, Subramanian Yashonath,

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

57. Interfacial Segregation of Early Transition Metals in Nickel Aluminide

Mater. Trans., 42[3] (2001) pp.407-410

Hai-Ping Wang, Marcel Henricus Franciscus Sluiter and

Yoshiyuki Kawazoe

 

58. Interlayer Exchange Coupling in Fine-layered Fe/Au Superlattices

Phys. Rev. B., 63 (2001) pp.1004051-1004054

Akira Yoshihara, Jian-Tao Wang, Koki Takanashi, Kiyokazu Himi,

Yoshiyuki Kawazoe, Hiroyasu Fujimori and Peter Grunberg

 

59. Resonant Inelastic X-ray Scattering from Charge and Orbital Excitations

 in Manganites

Phys. Rev. B, 64 (2001) pp.144141-144148

Hiroshi Kondo, Sumio Ishihara and Sadamichi Maekawa

 

60. Effects of Spin and Orbital Degeneracy on the Thermopower of Strongly Correlated Systems

Phys. Rev. Lett., 87[23] (2001) pp.2366031-2366034

Wataru Koshibae and Sadamichi Maekawa

 

61. Nonlinear Optical Response in Mott Insulators

J. Luminescence., 94-95 (2001) pp.659-662

Takami Tohyama and Sadamichi Maekawa

 

62. Electronic States in the Antiferromagnetic Phase of Electron-doped

High-T_c Cuprates

Phys. Rev. B, 64 (2001) pp.2125051-2125054

Takami Tohyama and Sadamichi Maekawa

 

63. Large Third-order Optical Nonlinearity of Cu-O Chains Investigated by

Third-harmonic Generation Spectroscopy

Phys. Rev. Lett., 87[17] (2001) pp.1774011-1774014

H. Kishida, M. Ono, K. Miura, H. Okamoto, M. Izumi, T. Manako,

M. Kawasaki, Y. Taguchi, Y. Tokura, T. Tohyama, K. Tsutsui

and S. Maekawa

 

＜2002年＞

1. Usefulness of Experiments with Model Fluid for Thermocapillary Convection

 -Effect of Prandtl Number on Two-dimensional Thermocapillary Convection

J. Cryst. Growth, 234 (2002) pp.272-278

Zhong Zeng, Hiroshi Mizuseki, Kiyoshi Shimamura, Tsuguo Fukuda,

Yoshiyuki Kawazoe and Kazuyuki Higashino

 

2. First-principles Calculation of Coincidence Doppler Broadening of

Positron Annihilation Radiation

Phys. Rev. B, 65[4] (2002) pp.4510801-4510810

Zeng Tang, Masayuki Hasegawa, Yasuyoshi Nagai, Mineo Saito

and Yoshiyuki Kawazoe

 

3. Magic Behavior and Bonding Nature in Hydrogenated Aluminum Clusters

Phys. Rev. B, 65[4] (2002) pp.4540601-4540611

Hiroaki Kawamura, Vijay Kumar, Qiang Sun and Yoshiyuki Kawazoe

 

4. Qualitative and Quantitative Descriptions on the Localized Electronic Structure in

Single-walled Carbon Nanotubes

J. Chem. Phys., 116[5] (2002) pp.2284-2288

Gang Zhou, Wenhui Duan, Binglin Gu and Yoshiyuki Kawazoe

 

5. Metal-encapsulated Icosahedral Superatoms of Germanium and Tin

with Large Gaps: Zn@Ge₁₂ and Cd@Sn₁₂

Appl. Phys. Lett., 80[5] (2002) pp.859-861

Vijay Kumar and Yoshiyuki Kawazoe

 

6. Structures and Stability of Al₇C and Al₇N Clusters

Eur. Phys. J. D, 18 (2002) pp.77-81

Qiang Sun, Qian Wang, Xin Gao Gong, Vijay Kumar and

Yoshiyuki Kawazoe

 

7. Magic Behavior of Si₁₅M and Si₁₆M (M=Cr, Mo, and W) Clusters

Phys. Rev. B, 65 (2002) pp.734041-734044

Vijay Kumar and Yoshiyuki Kawazoe

 

8. Atomic and Electronic Structures of Niobium Clusters

Phys. Rev. B, 65 (2002) pp.12540301-12540311

Vijay Kumar and Yoshiyuki Kawazoe

 

9. Prediction of the Mixing Enthalpy of Alloys

Europhys. Lett., 57[4] (2002) pp.526-532

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

10. Se Atom Incorporation in Fullerenes by Using Nuclear Recoil and

Ab Initio Molecular Dynamics Simulation

Phys. Rev. B, 65 (2002) pp.734021-734024

Tsutomu Ohtsuki, Kaoru Ohno, Keiichiro Shiga, Yoshiyuki Kawazoe

and Hideyuki Yuki

 

11. Band Structures of Perovskite-like Fluorides for Vacuum-Ultraviolet

-Transparent Lens Materials

Jpn. J. Appl. Phys., 41 (2002) pp.L365-L367

Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Dorota Anna Pawlak, Kiyoshi Shimamura and

Tsuguo Fukuda

 

12. Anomalous Magnetic Moments of Mn₁₃ and Mn₁₉ Clusters

Mater. Trans., 43[3] (2002) pp.424-427

Tina Marie Briere, Marcel Henricus Franciscus Sluiter, Vijay Kumar

and Yoshiyuki Kawazoe

 

13. Emission Probabilities of π Electrons in Carbon Naonotubes

Appl. Phys. Lett., 80[11] (2002) pp.1999-2001

Gang Zhou, Wenhui Duan, Binglin Gu and Yoshiyuki Kawazoe

 

14. All-electron Mixed-Basis Calculation of Structurally Optimized Titanium Nitride

Clusters

Mater. Trans., 43[3] (2002) pp.482-484

Young-Cho Bae, Hiroki Osanai, Kaoru Ohno,

Marcel Henricus Franciscus Sluiter and Yoshiyuki Kawazoe

 

15. Density Functional Study on Metastable BCC Copper: Electronic Structure and

Momentum Density of Positron-electron Pairs

Phys. Rev. B, 65 (2002) pp.1951081-1951088

Zeng Tang, Masayuki Hasegawa, Yasuyoshi Nagai and Mineo Saito

 

16. Hybrid Model Simulation of the Cluster Deposition Process

J. Cryst. Growth, 236 (2002) pp.429-433

Kenta Hongo, Hiroshi Mizuseki, Yoshiyuki Kawazoe and Luc Theo Wille

 

17. Theoretical Approach of Phase Selection in Refractory Metals and Alloys

J. Alloys Compd., 334 (2002) pp.27-33

Berne Cecil, Marcel Henricus Fransiscus Sluiter and Alain Pasturel

 

18. Theoretical Study on Inclusion Complex of Polyaniline Covered by Cyclodextrins

for Molecular Device

Jpn. J. Appl. Phys., 41 (2002) pp.2739-2741

Rodion Vladimirovich Belosludov, Hiroshi Mizuseki,

Kyoko Ichinoseki and Yoshiyuki Kawazoe

 

19. Theoretical Analysis for a Molecular Resonant Tunneling Diode

Jpn. J. Appl. Phys., 41 (2002) pp.2770-2773

Chiranjib Majumder, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

20. Ionization Potentials of Small Tin Clusters: First Principles Calculations

Chem. Phys. Lett., 356 (2002) pp.36-42

Chiranjib Majumder, Vijay Kumar, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

21. Orbital Ordering in LaMnO₃: Electron-electron and Electron-lattice Interactions

Phys. Rev. B, 65 (2002) pp.1444031-1444038

Satoshi Okamoto, Sumio Ishihara and Sadamichi Maekawa

 

.国際会議発表論文

 

＜2000年＞

1. Thermodynamic Modeling of Hydrogen Solubility in Fe, Co and Ni

Calphad

(Massachusetts Institute of Technology), Abstract

Cambridge, Massachusetts (2000.6.18-23) p.99

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

and Yoshiyuki Kawazoe

 

2. The Pattern of Three-dimensional Thermocapillary Convection

HTC-2000 (High Temperature Capillarity Third International Conference), 

Kurashiki, Japan (2000.11.19-22) pp.463-468

Zhong Zeng, Hiroshi Mizuseki, Kiyoshi Shimamura, Tsuguo Fukuda

Kazuyuki Higashino and Yoshiyuki Kawazoe

     

3. Green and Yellow Luminescence from Zn₂SiO₄:Mn²⁺ Created Using Porous

Silicon as Template

The 6th International Conference on the Science and Technology of

Display Phosphors, San Diego, USA (2000.11.6-8) pp.45-48

N. Taghavinia, G. Lerondel, H. Makino, T. Yao, Y. Kawazoe,

A. Yamamoto and T. Goto

 

＜2001年＞

1. Thermodynamic Stability of GaAs/InAs Heterostructure

SSDM2001 (International Conference on Solid State Devices

and Materials),

Tokyo, Japan (2001.9.26-28) pp.364-365

Sornthep Vannarat, Marcel Sluiter and Yoshiyuki Kawazoe

 

2. Theoretical Study on Inclusion Complex of Polyaniline Covered by Cyclodextrins

for Molecular Device

SSDM2001 (International Conference on Solid State Devices

and Materials),

Tokyo, Japan (2001.9.26-28) pp.632-633

Rodion V. Belosludov, Hiroshi Mizuseki, Kyoko Ichinoseki and

Yoshiyuki Kawazoe

      

3. Theoretical Analysis for a Molecular Resonant Tunneling Diode

SSDM2001 (International Conference on Solid State Devices

and Materials),

Tokyo, Japan (2001.9.26-28) pp.668-669

Chiranjib Majumder, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

4. Lattice Relaxation in Nanocrystalline BaTiO₃ Particles,

IMF-10 (ABSTRACTS of the 10th International Meeting on

Ferroelectricity)

Madrid, Spain (2001.9.3-7) p. 219 PS4C-61

S. Tsunekawa, K. Ishikawa, H. Suzuki and Y. Kawazoe

 

5. Studies on Recovery Technique of Cementitious Materials

by Freeze-drying Method

26^th Conference on Our World in Concrete & Structures,

Singapore, (2001.8.27-28) pp.567-572 (Invited Talk)

R. Sakurada, K. Maruyama, I. Kuroshima, H. Takeuchi, Jing-Zhi Yu

and Yoshiyuki Kawazoe

  

6. How to Realize Prediction of Materials Properties by Computer Simulation

ACCMS-1 (Asian Consortium for Computational Materials Science),

Bangalore, India (2001.11.29-12.1) pp.7-8 (Invited Talk)

Yoshiyuki Kawazoe

 

7. Novel Caged Clusters of Silicon: Fullerenes, Frank-Kasper Polyhedra and

Cubic

ACCMS-1 (Asian Consortium for Computational Materials Science),

Bangalore, India (2001.11.29-12.1) p.9 (Invited Talk)

Vijay Kumar

 

  8. First Principles Studies of Nano-structures of Silicon

ACCMS-1 (Asian Consortium for Computational Materials Science),

Bangalore, India (2001.11.29-12.1) p.21

Q. Sun, Q. Wang, T. M. Briere, V. Kumar, P. Jena and Y. Kawazoe

 

  9. Small Tin Clusters: An Ab-Initio Study of Neutral and Cation Clusters

ACCMS-1 (Asian Consortium for Computational Materials Science),

Bangalore, India (2001.11.29-12.1) p.29

C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe

 

 10. Anomalous Magnetic Moments of Manganese Clusters

ACCMS-1 (Asian Consortium for Computational Materials Science),

Bangalore, India (2001.11.29-12.1) p.36

T. M. Briere, M. Sluiter, V. Kumar and Y. Kawazoe

 

 11. Phase Transitions in Arm-chair and Zig-zag Type Single Wall Carbon Nanotube

Crystals under Pressure

ACCMS-1 (Asian Consortium for Computational Materials Science),

Bangalore, India (2001.11.29-12.1) p.40 (Invited Talk)

Vijay Kumar, M. Sluiter and Y. Kawazoe

 

 12. Density Functional Study on Adsorption of Small Molecules on

  Fe-based Clusters

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.168-171

Rodion V. Belosludov, Seiichi Takami, Momoji Kubo and Akira Miyamoto

and Yoshiyuki Kawazoe

 

 13. Geometric and Electronic Structures of Neutral and Charged Tin Clusters

(n=2-13)

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.154-157

Chiranjib Majumder, Vijay Kumar, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

 14. What Useful Properties Clusters Have!

  -Magic Behavior and Application to Magnetic Multi-valued Recording

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.150-153 (Invited Talk)

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

 15. Magic Number Clusters in Transition Metal Oxide Clusters

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.158-161

Masaki Sakurai, Qiang Sun, Kenji Sumiyama and Yoshiyuki Kawazoe

 

 16. Structure and Magnetic Properties of Magic Fe Oxide Clusters

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.162-164

Qiang Sun, Masaki Sakurai, Qian Wang, Kenji Sumiyama and

Yoshiyuki Kawazoe

 

 17. Novel Endohedral Fullerene-like and Cubic Caged Clusters of

  Silicon: M@Si₁₆ and M@Si₁₄ (M=Transition Metal)

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.165-167

Vijay Kumar and Yoshiyuki Kawazoe

 

 18. Transport Through Dimerized Ga and As Atomic Wires Deposited on

  Si (100) Substrate

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.172-174

Amir Abbas Farajian, Keivan Esfarjani, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

 

 19. Blue Shifts in Ultraviolet Absorption Spectra of Oxide Nanoparticles

  -CeO_x and SnO_y

IPAP Conference Series 3 (Proceedings of the International Symposium on

Cluster Assembled Materials),

Nagoya, Japan (2001.6.9-10) pp.88-92

Shin Tsunekawa, Atsuo Kasuya and Yoshiyuki Kawazoe

 

 20. Advanced Materials Design by Computer Simulation Based on the First Principles

  Calculations and Modelling

Asia Academic Seminar on New Materials,

Hyderabad, India (2001.12.12-21) p.8 (Invited Talk)

Yoshiyuki Kawazoe

 

 21. Pressure Induced Structural Transition in Single Wall Carbon

Nanotube Bundles

CSW2001 (Computational Science Workshop),

Tsukuba, Japan (2001.3.11-13) p.35

Vijay Kumar, Marcel Sluiter and Yoshiyuki Kawazoe

 

 22. Geometric and Electronic Structure Calculations for a

Molecular Resonant Tunneling Diode

CSW2001 (Computational Science Workshop),

Tsukuba, Japan (2001.3.11-13) p.36

Chiranjib Majumder, Tina Marie Briere, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

 

 23. Structures and Stabilities of Magic Transition Metal Oxide Clusters

CSW2001 (Computational Science Workshop),

Tsukuba, Japan (2001.3.11-13) pp.51-52

Qiang Sun and Yoshiyuki Kawazoe

 

 24. Spin-configuration and Electron-interaction Effects on Transport Characteristics

of Doped Nanotubes Junctions

Carbon Nanotube 10 Conference, Tsukuba, Japan (2001.10.3-5) p.95

A. A. Farajian, K. Esfarjani, H. Mizuseki and Y. Kawazoe

 

 25. Spin-configuration and Electron-interaction Effects on Transport through

Doped Nanotubes Junctions

Nanotubes & Nanostructures 2001, Italy (2001.10.25-27) p.66

A. A. Farajian, K. Esfarjani, H. Mizuseki and Y. Kawazoe

 

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

Simulation Monte Carlo Method

E-MRS2001 (European Materials Research Society Spring Meeting),

Abstract

Strasbourg, France (2001.6.5-8) p.A-4

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

 

 27. Plasma-assisted Encapsulation of Alkali Metals and Fullerenes Inside

Single-walled Carbon Nanotubes

Abstracts of the 21th Fullerene General Symposium, Abstract

Tsukuba, Japan (2001.7.25-27) p.116

G. -H. Jeong, R. Hatakeyama, T. Hirata, K. Tohji, K. Motomiya and

Y. Kawazoe

 

 28. Beyond the Standard Ab Initio Calculations to Enable Simulation of Real

Physico-chemical Properties and Reactions

IPMM-2001 (Intelligent Processing and Manufacturing of Materials,

Third International Conference),

Vancouver British Columbia, Canada (2001.7.29-8.3) (Invited Talk)

Yoshiyuki Kawazoe

 

 29. Lattice Dynamics Simulations of Resonant Scattering of Lattice Phonons of

Clathrate Compounds by Guests Atoms

IPMM-2001 (Intelligent Processing and Manufacturing of Materials,

Third International Conference),

Vancouver British Columbia, Canada (2001.7.29-8.3)

V. R. Belosludov, V. P. Shpakov, R. V. Belosludov, N. D. Luzhkovskaya,

Y. Kawazoe and J. S. Tse

 

30. Combination of Phenomenological Model and First-Principles

Study ―― An Application to Theoretical Analyses of Hydrogen Solubility

in Magnetic Metals

IPMM-2001 (Intelligent Processing and Manufacturing of Materials )

Vancouver British Columbia, Canada (2001.7.29-8.3)

J. -Z. Yu, Q. Sun, Q. Wang, Y. Kawazoe and John A. Meech

 

31. Numerical Study of Fluoride Crystal Growth by Czochralski Technique

 ICCG-13/ICVGE-11 (The Thirteenth International Conference on Crystal

Growth In Conjunction with The Eleventh International Conference on

Vapor Growth and Epitaxy)

 Kyoto, Japan (2001.7.30-8.4) p.507

 Zhong Zeng, Hiroshi Mizuseki, Kiyoshi Shimamura, Tsuguo Fukuda and

 Yoshiyuki Kawazoe

 

32. Zn₂SiO₄:Mn²⁺ Nano-particles Grown in Porous Silicon

9th International Symposium “Nanostructures: Physics and Technology”

St Petersburg, Russia (2001.6.18-22) p.436-438

N. Taghavinia, G. Lerondel, H. Makino, A. Yamamoto, T. Yao,

Y. Kawazoe and T. Goto

 

33. Porous Silicon as a Template for Silicate Phosphor Synthesis

Asia Display/ IDW’01 (The 21st International Display Research Conference

in Conjunction with The 8th International Display Workshops)

Nagoya, Japan (2001.10.16-19) p.1143-1146

N. Taghavinia, H. Makino, G. Lerondel, A. Yamamoto, T. Yao,

Y. Kawazoe and T. Goto

 

34. Spin Valve Effect in Magnetically Doped Nanotube-based Transistors

ISNM 2001(International Symposium on Nanonetwork Materials:

Fullerenes, Nanotubes, and Related Systems),

Kamakura, Japan (2001.1.15-18) pp.253-256

Keivan Esfarjani, Zhen Chen, Amir Abbas Farajian and

Yoshiyuki Kawazoe

 

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

  Dynamics Simulation

ISNM 2001(International Symposium on Nanonetwork Materials:

Fullerenes, Nanotubes, and Related Systems),

Kamakura, Japan (2001.1.15-18) pp.237-240

Takafumi Ishii, Keivan Esfarjani, Yuichi Hashi, Yoshiyuki Kawazoe

and Sumio Iijima

 

36. What is a “Real” Supercomputer?

IPMM-2001 (The Third International confere