計算材料学センター - 初めての方へ

.研究内容概要

 

1.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、Rodion V. Belosludov、

              Amir A. Farajian、Olga V. Pupysheva、上原朋樹、馬場英年、五十嵐伸昭、

野手竜之介、川添良幸

 

2.Permanent Electric Dipole Moments in Niobium Clusters

              IMR, Tohoku University  Vijay Kumar, Yoshiyuki Kawazoe

              Dep. of Phys., University of California  K. E. Andersen, Warren E. Pikett

 

3.Growth, Magic Behavior, Electronic, Vibrational and Adsorption Properties of Metal Encapsulated Silicon Clusters

              New Frontiers Research Lab., Toray Industries, Inc.  H. Kawamura

              IMR, Tohoku University  Vijay Kumar, Y. Kawazoe

 

4.Smallest Magic Clusters of Si, Ge, Sn, and Pb by Metal Encapsulation

              IMR, Tohoku University  Vijay Kumar, Abhishek Kumar Singh and Yoshiyuki Kawazoe

 

5.First-Principles Based Design and Experimental Evidence for a ZnO-Based Ferromagnet at Room Temperature

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

              Jawaharlal Nehru Centre Adv. Sci. Res., India　U.V. Waghmare

 

6.Moleculare Electronics and Bioinorganic Materials

              IMR, Tohoku University　Michael R. Philpott and Y. Kawazoe

 

7.第一原理計算によるペロブスカイト型希土類ロジウムホウ化物および炭化物の構造および機械的特性の評価

              東北大学金属材料研究所　佐原亮二、 宍戸統悦、 野村明子、

Vijay Kumar、中嶋一雄、川添良幸

              神奈川大学工学部　工藤邦男

              国士舘大学工学部都市システム工学科　岡田　繁

             

8.平面構造をもつアニオン性ポリシリコンとD_6h対称性をもつアニオン性ケイ素６員環の理論計算

              東北大学金属材料研究所　高橋まさえ、川添良幸

 

9.Theoretical Study of Different Molecular Structures: Application for Nanoelectronics

              IMR, Tohoku University  R.V. Belosludov, A.A. Frajian, H. Baba,

              H. Mizuseki, K. Ichinoseki and Y. Kawazoe

 

10.First-Principles Nanomaterial Design for Application in Nanomedicine

              IMR Tohoku University  R.V. Belosludov, V. Kumar, H. Mizuseki and Y. Kawazoe

              Center for Interdisciplinary Research, Tohoku University  A. Kasuya

 

11.Configuration of Organic Molecules inside Carbon Nanotube

              IMR, Tohoku University  R.V. Belosludov, H. Mizuseki, T. Takenobu,

              Y. Iwasa and Y. Kawazoe

 

12.Description of Nucleation Mechanism and Self-Preservation Effect in Clathrate Hydrates Using the Accurate Atomistic Models

              Institute of Inorganic Chemistry, Russia  V.R. Belosludov and O.S. Subbotin

              IMR Tohoku University  R.V. Belosludov, T.M. Inerbaev and Y. Kawazoe

 

13.Modelling of the Structure and Vibrational Properties of LDA, HDA, and VHDA Amorphous Ices

              Institute of Inorganic Chemistry, Russia  V.R. Belosludov and O.S. Subbotin

              IMR Tohoku University  T.M. Inerbaev, R.V. Belosludov and Y. Kawazoe

 

14.A General-Purpose Program for Computing Transport in Contact-Molecule-Contact Systems: Application to Polythiophene-Based Nanodevices

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

 

15.Ab initio Study of MgO Clusters by All Electron Mixed-Basis Program TOMBO

              IMR, Tohoku University  Amit Jain, Vijay Kumar, Marcel Sluiter and Yoshiyuki Kawazoe

 

16.First Principles Studies of Zinc Oxide Clusters

              IMR, Tohoku University  Amit Jain, Vijay Kumar and Yoshiyuki Kawazoe

 

17.Atomic Structures and Magnetism of Stoichiometric MoS₂ and WS₂ Clusters

              IMR Tohoku University  P. Murugan, Vijay Kumar and Yoshiyuki Kawazoe

              Hitachi Maxell Ltd.  Norio Ota

 

18.カーボンナノチューブ系における幾何構造と物性

              東北大学金属材料研究所　佐々木健一、川添良幸

 

19.Theoretical Study of Hydrogen Hydrate and Amorphous Ices Lattice Dynamics, Electronic Properties of C₆₀ Liniar Polymers and NLO Active Materials

              IMR, Tohoku University  Talgat M. Inerbaev, Yoshiyuki Kawazoe

 

20.Interaction of Single-Walled Carbon Nanotubes with Alkylamines: An ab initio Study

              IMR, Tohoku University  Olga V. Pupysheva, Amir A. Farajian,

              Hiroshi Mizuseki and Yoshiyuki Kawazoe

              National Institute for Materials Science  Hitoshi Nejo

 

21.Ab initio Study of the Electronic Structure and Conductance of DNA Double Helix

              IMR, Tohoku University  Olga V. Pupysheva, Amir A. Farajian,

              Rodion V. Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

22.Design of a Very Thin Direct-Band Gap Semiconductor Nanotube of Germanium with Metal Encapsulation

              IMR, Tohoku University  Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

23.Stabilizing the Silicon Fullerene Si₂₀ by Thorium Encapsulation

              IMR, Tohoku University  Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

24.The First Principles Study of Pt Cluster Adsorbed on Carbon Nanotube

              IMR, Tohoku University  G. Chen and Y. Kawazoe

 

25.Field Emission Patterns through First Principle Calculations

              IMR, Tohoku University  Mohammad Khazaei, Amir A. Farajian and Yoshiyuki Kawazoe

 

26.第一原理計算によるNa, Cuクラスターの原子配列と電子状態の比較

              東北大学金属材料研究所　伊藤正寛、Vijay Kumar、川添良幸

 

27.テラヘルツ周波数領域の物性計算とテラヘルツ新結晶設計

              東北大学金属材料研究所　斎藤繁喜、高橋まさえ、水関博志、

              Talgat M. Inerbaev、五十嵐伸昭、川添良幸

 

28.Ab Initio Study of Hyperfine Parameters Using the All-Electron Mixed-Basis Method

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

 

29.金属ポルフィリンオリゴマーの導電率の理論的解析

              東北大学金属材料研究所　馬場英年、R.V. Belosludov, A.A. Farajian,

              水関博志、川添良幸

 

30.量子モンテカルロ法によるフント則の研究

              東北大学金属材料研究所　本郷研太、小山田隆行、安原　洋、川添良幸

              物質・材料研究機構　前園　涼

 

31.格子歪みにより誘起されたSrTiO₃の強誘電相の第一原理計算

              NECトーキン株式会社　橋本孝俊、佐々木淳、池田義秋

              東北大学金属材料研究所  西松　毅、水関博志、川添良幸

 

32.GW近似による一酸化炭素分子の励起エネルギー計算

              横浜国立大学　工学研究科　石井　聡、大野かおる

              東北大学金属材料研究所　川添良幸

 

33.4d遷移金属クラスターの非稠密構造

株式会社コーデック

栄造、長内弘喜

              東北大学金属材料研究所　Vijay Kumar、川添良幸

 

34.第一原理分子動力学法によるセメント水和物の構造特性の評価

              秋田高専環境都市工学科　桜田良治

              University of Texas M.D. Anderson Cancer Center  Tina Marie Briere

              東北大学金属材料研究所　Abhishek Kumar Singh、川添良幸

 

35.全電子混合基底法やその他の手法を用いた高精度計算

              横浜国立大学大学院工学研究院　大野かおる、石井　聡

              山形大学理学部物理学科　高橋良雄、吉成武久、長坂慎一郎

              東北大学金属材料研究所　佐原亮二、志田和人、水関博志、川添良幸

 

36.全電子混合基底法による第一原理計算と他の方法との比較

              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

 

37.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

              東北大学金属材料研究所　川添良幸

 

38.Encapsulation of Halide Anions into Si₂₀H₂₀

                   COE Laboratory, IMRAM, Tohoku University  Fabio Pichierri

              IMR, Tohoku University  Vijay Kumar, Yoshiyuki Kawazoe

 

39.凝縮系中のナノ構造制御による機能発現

              山口大学工学部　松浦　満

              山口大学メディア基盤センター　赤井光治

              東北大学金属材料研究所　川添良幸

 

40.大規模第一原理計算手法の開発と強誘電体の物性予測

広島大学大学院先端物質科学研究科　小口多美夫、獅子堂達也

東北大学金属材料研究所　川添良幸

 

41.量子モンテカルロ法による第一原理計算手法の研究

物質・材料研究機構　前園　涼

東北大学金属材料研究所　本郷研太、小山田隆行、安原　洋、馬場英年、

水関博志、高橋まさえ、ヴィジェイ・クマール、川添良幸

 

42.光解離分光によるCr₃⁺の構造研究

株式会社コンポン研究所　間嶋拓也

東京大学大学院理学系研究科　登野健介

豊田工業大学　寺嵜　亨、近藤　保

東北大学金属材料研究所　川添良幸

 

43.マンガン酸化物クラスター正イオンの磁気特性

東京大学大学院理学系研究科　登野健介

豊田工業大学　寺嵜　亨、太田俊明、近藤　保

東北大学金属材料研究所　川添良幸

 

44.金属クラスターと分子との反応

              豊田工業大学　市橋正彦、近藤　保

              東北大学金属材料研究所　Marcel Sluiter、川添良幸

 

45.Synoptic Perspective on Past, Ongoing and Planned Future Use of CMS Supercomputer

              IMR, Tohoku University  Fanica Cimpoesu and Y. Kawazoe

 

46.64bit Linux　システム上でのTOMBOシステムの稼働

              東北大学加齢医学研究所　池田　誠

              東北大学金属材料研究所　川添良幸

 

47.Report of Studies on Nano Silicon and Nano Gold Structures

              Physics Dep., Virginia Commonwealth University  Q. Sun

              IMR, Tohoku University  Y. Kawazoe

 

48.Report of Studies on Diluted Magnetic Semiconductors Thin Films

              Physics Dep., Virginia Commonwealth University  Q. Wang

              IMR, Tohoku University  Y. Kawazoe

 

49.Dynamic Formation Process of Bi Line Structure on Si (100) Surface

              Inst. of Phys., Chinese Academy of Sciences, China  Jian-Tao Wang,　Ding-Sheng Wang, En-Ge Wang

              IMR, Tohoku University  Hiroshi Mizuseki, Yoshiyuki Kawazoe

              Dep. of Electrical Engineering, Kyushu Institute of Technology  Masamichi Naitoh, Satoshi Nishigaki

 

50.Revised Boussinesq Approximation in Rotating Flow

              IMR, Tohoku University  Zhong Zeng, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

51.First Principles Studies on Transition Metal Cluster and Nonlinear Optical Organic Molecular Crystal

              IMR, Tohoku University  Shan-Ying Wang and Yoshiyuki Kawazoe

 

52.Electron Transport Through Heterocyclic Molecule: an ab initio Calculation

              Physics Dep., Fudan University, China  W.W. Cheng, Y.X. Liao, H. Chen,

              IMR, Tohoku University  R. Note, H. Mizuseki and Y. Kawazoe

 

53.銅酸化物高温超伝導体におけるモット絶縁体近傍の電子・ホール非対称性

              東北大学金属材料研究所　遠山貴己

 

54.磁性半導体中の磁気不純物準位と強磁性相互作用

              東北大学金属材料研究所　高橋三郎

 

55.一次元モット絶縁体の光学応答における励起子効果

東北大学金属材料研究所　松枝宏明、遠山貴己、前川禎通

 

56.π接合を含む超伝導量子ビットの理論

              東北大学金属材料研究所　山下太郎、高橋三郎、前川禎通

 

57.超伝導複合体d-dotの相互作用

              大阪府立大学工学研究科数理工学分野　加藤　勝、平山昌樹

              東北大学金属材料研究所　小山富男

              日本原子力研究所計算技術推進センター　町田昌彦

              大阪府立大学工学研究科電子物理工学分野　石田武和

 

58.バナジウム酸化物のスピン軌道秩序相におけるホールの運動

              東北大学大学院理学研究科物理学専攻　石原純夫

 

59.超伝導微細系の数値シミュレーション

              大阪府立大学大学院工学研究科数理工学分野　末松久孝、加藤　勝

              日本原子力研究所計算技術推進センター　町田昌彦

              東北大学金属材料研究所　小山富男

              大阪府立大学大学院工学研究科電子物理工学分野　石田武和

 

60.ナノ超伝導複合体における自発半量子磁束構造と磁束制御

              大阪府立大学工学研究科数理工学分野　赤穂雅之、加藤　勝

              日本原子力研究所計算技術推進センター　町田昌彦

              東北大学金属材料研究所　小山富男

              大阪府立大学工学研究科電子物理工学分野　石田武和

 

61.Strongly Correlated Electron Systems

              Departamento de Fisica Universidad National de Rosario, Argentina　　Jose A. Riera

              IMR, Tohoku University  Sadamichi Maekawa

 

62.分子動力学シミュレーションによるCu原子拡散機構の検討

              東北大学金属材料研究所　佐々木文子、Tang Zeng、永井康介、長谷川雅幸

 

63.第一原理計算によるセラミックスと遷移金属との接合に関する研究

              東北大学　大学院工学研究科　佐藤　学、阿部勝憲

              東北大学金属材料研究所　長谷川雅幸

 

64.First-Principles Calculation of Positronium in Solid

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

 

65.反復法による蛍光Ｘ線ホログラムからの原子像の再構成

              東北大学金属材料研究所　高橋幸生、松原英一郎

 

66.第一原理手法による反射率差スペクトルの理論計算

              東北大学金属材料研究所　森　貴洋、森村俊晴、花田　貴

              東北大学学際科学国際高等研究センター　八百隆文

              千葉大学理学部　中山隆史

 

67.Spin-Accumulation Effects in Metallic Nanoparticles

              IMR, Tohoku University  Franck Ernult, K. Yakushiji, S. Mitani and K. Takanashi

 

68.融液内三次元非定常熱対流を考慮したCZ炉総合熱解析手法の構築

              東北大学多元物質科学研究所　水戸光将、塚田隆夫

              早稲田大学各務記念材料技術研究所　島村清史、一ノ瀬昇

              東北大学金属材料研究所　宍戸統悦

 

69.The Current-Carrying Capacity and Thermal Stability Investigations of the High Temperature Superconducting

Bi₂Sr₂CaCu₂O₈ Composites Cooled by Liquid Helium or Hydrogen

              Russian Research Center “Kurchatov Institute”, Russia  V.R. Romanovskiy

 

70.プルトニウム酸化物の不定比組成における欠陥構造評価

              東北大学金属材料研究所　小無健司, 川添良幸, 松井秀樹

              CRCソリューションズ　源　聡

              サイクル機構　加藤正人

 

71.自己組織化単分子膜による電界効果トランジスタのキャリア数制御

              東北大学金属材料研究所　下谷秀和

 

.原著論文

 

＜2002年＞

1.Quasiparticle Excitations in Multi-layer Cuprate Superconductors

Physica C, 378-381 (2002) pp.333-336

M. Mori, T. Tohyama and S. Maekawa

 

2.Electronic States and Superconductivity in Multilayer High-T_c Cuprates

Phys. Rev. B., 66 (2002) pp.0645021-0645027

M. Mori, T. Tohyama and S. Maekawa

 

＜2004年＞

1.First-Principles Study of the Electronic Structures of Icosahedral Ti_N(N=13,19,43,55) Clusters

J. Chem. Phys., 120[18] (2004) pp. 8463-8468

Shan-Ying Wang, Jing-Zhi Yu, Hiroshi Mizuseki, Jia-An Yan,

Yoshiyuki Kawazoe and Chong-Yu Wang

 

2.Thermodynamic Properties of the Cu-Au System Using a Face-Centered-Cubic Lattice Model with a Renormalized Potential

J. Chem. Phys., 120[19] (2004) pp.9297-9301

Ryoji Sahara, Kaoru Ohno, Hiroshi Kubo and Yoshiyuki Kawazoe

 

3.An Orbital-dependent Correlation Energy Functional in Density-functional Theory for the Study of Strongly–correlated Electronic Systems

Mater. Trans., 45[5] (2004) pp.1402-1410

Hiroshi Yasuhara, Masahiko Higuchi, Soh Ishii, Kenta Hongo and Yoshiyuki Kawazoe

 

4.Ab Initio Study of Hydrogen Storage in Hydrogen Hydrate Clathrates

Mater. Trans., 45[5] (2004) pp.1452-1454

Marcel H. F. Sluiter, Hitoshi Adachi, Rodion V. Belosludov,

Vladimir R. Belosludov and Yoshiyuki Kawazoe

 

5.Numerical Study on LiCaAlF₆ Czochralski Crystal Growth

Mater. Trans., 45[5] (2004) pp.1515-1521

Zhong Zeng, Jingqiu Chen, Hiroshi Mizuseki, Hiroki Sato,

Kiyoshi Shimamura, Kyoko Ichinoseki, Tsuguo Fukuda and Yoshiyuki Kawazoe

 

6.Oscillatory Thermocapillary Convection in Liquid Bridge under Microgravity

Mater. Trans., 45[5] (2004) pp. 1522-1527

Zhong Zeng, Hiroshi Mizuseki, Jingqiu Chen, Kyoko Ichinoseki and Yoshiyuki Kawazoe

 

7.Stability of Copper Atoms Embedded in Sodium-Chloride Crystals

Mater. Trans., 45[5] (2004) pp.1450-1451

Miou Furuya, Soh Ishii, Yoshio Takahashi, Shin-ichiro Nagasaka,

Takehisa Yoshinari, Yoshiyuki Kawazoe and Kaoru Ohno

 

8.Growth and Magic Behavior of Metal Encapsulated Silicon Clusters

Mater. Trans., 45[5] (2004) pp.1429-1432

Hiroaki Kawamura, Vijay Kumar and Yoshiyuki Kawazoe

 

9.A Lead-free High-T_c Ferroelectric BaTi₂O₅: A First-principles Study

Appl. Phys. Lett., 84[24] (2004) pp.4917-4919

Umesh Waghmare, Marcel H. F. Sluiter, Teiichi Kimura, Takashi Goto and

Yoshiyuki Kawazoe

    

10.Predictions of Novel Nanostructures of Silicon by Metal Encapsulation

Comput. Mater. Sci., 30 (2004) pp.260-268

Vijay Kumar

 

11.Current-Voltage Characteristics of Molecular Devices at Low Bias

Chin. Phys. Lett., 21[7] (2004) pp.1247-1250

Liao Yun-Xing, Chen Hao, R. Note, H. Mizuseki and Y. Kawazoe

     

12.Ferromagnetism and Piezomagnetic Behavior in Mn-Doped Germanium Nanotubes

Phys. Rev. B, 69 (2004) pp.2334061-2334064

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

13.Phase Diagram of Single-Wall Carbon Nanotube Crystals under Hydrostatic Pressure

Phys. Rev. B, 69 (2004) pp.22411101-22411111

Marcel H. F. Sluiter and Yoshiyuki Kawazoe

 

14.Hydrogen Interaction on Rhodium Clusters

Mater. Trans., 45[8] (2004) pp.2587-2589

Young-Cho Bae, Hiroki Osanai, Vijay Kumar and Yoshiyuki Kawazoe

 

15.Nanoswitch Based on Nanotubes: Bent-Nanotubes Transport

Inter. J. Nanoscience, 3[1-2] (2004) pp.131-136

A. A. Farajian, B. I. Yakobson, H. Mizuseki and Y. Kawazoe

 

16.Dynamical Criteria for Cs Ion Insertion and Adsorption at Cap and Stem of Carbon Nanotubes: Ab Initio Study and Comparison with Experiment

J. Phys. Chem. B., 108[40] (2004) pp.15529-15535

Mohammad Khazaei, Amir A. Farajian, Goo-Hwan Jeong, Hiroshi Mizuseki,

Takamichi Hirata, Rikizo Hatakeyama and Yoshiyuki Kawazoe

 

17.Design Proposal of Light Emitting Diode in Vacuum Ultraviolet Based on Perovskite-Like Fluoride Crystals

Jpn. J. Appl. Phys., 43[9A/B] (2004) pp.L1140-L1143

Riadh El Ouenzerfi, Shingo Ono, Alex Quema, Masahiro Goto,

Nobuhiko Sarukura, Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Akira Yoshikawa and Tsuguo Fukuda

 

18.GW Calculation of a Carbon Oxide Molecule Using an All-Electron Mixed-Basis Approach

Mater. Trans., 45[5] (2004) pp.1411-1413

Soh Ishii, Kaoru Ohno and Yoshiyuki Kawazoe

 

19.Search for Perovskite-Type New Borides in the Sc-TM-B(TM=Ti, V, Cr, Mn, Fe, Co, and Ni) Systems

J. Alloys. Compd., 383 (2004) pp.294-297

T. Shishido, K. Kudou, T. Sasaki, S. Okada, J. Ye, K Iizumi, A. Nomura,

T. Sugawara, K. Obara, M. Tanaka, S. Kohiki, Y. Kawazoe, K. Nakajima and

M. Oku

 

20.Molten Metal Flux Growth and Properties of CrSi₂

J. Alloys. Compd., 383 (2004) pp.319-321

T. Shishido, S. Okada, Y. Ishizawa, K. Kudou, K Iizumi, Y. Sawada,

H. Horiuchi, K. Inaba, T. Sekiguchi, J. Ye, S. Miyashita, A. Nomura,

T. Sugawara, K. Obara, M. Oku, K. Fujiwara, T. Ujihara, G. Sazaki, N. Usami,

S. Kohiki, Y. Kawazoe and K. Nakajima

 

21.Surface Structures of Cerium Oxide Nanocrystalline Particles from the Size Dependence of the Lattice Parameters

Appl. Phys. Lett., 85[17] (2004) pp.3845-3847

S. Tsunekawa, S. Ito and Y. Kawazoe

 

22.Design of Wide-gap Fluoride Heterostructures for Deep Ultraviolet Optical Devices

J. Appl. Phys., 96[12] (2004) pp.7655-7659

Riadh El Ouenzerfi, Shingo Ono, Alex Quema, Masahiro Goto,

Masahiro Sakai, Nobuhiko Sarukura, Takeshi Nishimatsu, Noriaki Terakubo,

Hiroshi Mizuseki, Yoshiyuki Kawazoe, Hiroki Sato, Dirk Ehrentraut,

Akira Yoshikawa and Tsuguo Fukuda

 

23.Energetics and Local Spin Magnetic Moment of Single 3,4d Impurities Encapsulated in an Icosahedral Au₁₂ Cage

Phys. Rev. B, 70 (2004) pp.1654131-1654136

Shan-Ying Wang, Jing-Zhi Yu, Hiroshi Mizuseki, Qiang Sun,

Chong-Yu Wang and Yoshiyuki Kawazoe

 

24.Electronic Structures of the TTTA Molecular Crystal

Trans. Mater. Res. Soc. Jpn., 29[8] (2004) pp.3719-3722

Miou Furuya, Kaoru Ohno, Jun Takeda and Yoshiyuki Kawazoe

 

25.Dielectric Function of (CdSe)₁₃ Clusters

Trans. Mater. Res. Soc. Jpn., 29[8] (2004) pp.3723-3725

Yoshifumi Noguchi, Kaoru Ohno, Vijay Kumar, Yoshiyuki Kawazoe,

Yurii Barnakov and Atsuo Kasuya

 

26.Dynamics on Electronic Excitation in Chemical Reaction

Trans. Mater. Res. Soc. Jpn., 29[8] (2004) pp.3727-3729

Takahiro Sawada, Jian Wu, Yoshiyuki Kawazoe and Kaoru Ohno

 

27.Intermixing Tendencies in Garnets: Pyrope and Grossular

Phys. Rev. B, 70[18] (2004) pp.1841201-1841204

Marcel H. F. Sluiter, Victor Vinograd and Yoshiyuki Kawazoe

 

28.Nonicosahedral Growth and Magnetic Behavior of Rhodium Clusters

Phys. Rev. B, 70[19] (2004) pp.1954131-1954137

Young-Cho Bae, Hiroki Osanai, Vijay Kumar and Yoshiyuki Kawazoe

 

29.Water Adsorption on Ti-doped Silicon Clusters

Phys. Rev. B, 70[19] (2004) pp.1934021-1934024

Hiroaki Kawamura, Vijay Kumar and Yoshiyuki Kawazoe

 

30.Double Ionization Energy Spectra of Small Alkali-metal Clusters

Science and Technology of Advanced Materials, 5 (2004) pp.663-665

Yoshifumi Noguchi, Soh Ishii, Yoshiyuki Kawazoe and Kaoru Ohno

 

31.Ab initio Study on Geometrical Structures of the TTTA Molecular Crystal

Science and Technology of Advanced Materials, 5 (2004) pp.689-692

Miou Furuya, Yoshiyuki Kawazoe and Kaoru Ohno

                                                                                                             

32.All-electron Calculations on (MgO)_n Cluster (n=1-10) with Tohoku University Mixed-Basis Program TOMBO

Trans. Mater. Res. Soc. Jpn., 29 (2004) pp.15-18

Amit Jain, Vijay Kumar and Yoshiyuki Kawazoe

 

33.Interpretation of Hund’s Multiplicity Rule for the Carbon Atom

J. Chem. Phys., 121[15] (2004) pp.7144-7147

Kenta Hongo, Ryo Maezono, Yoshiyuki Kawazoe, Hiroshi Yasuhara,

M. D. Towler and R .J. Needs

 

34.Ab initio Determination of Total-Energy Surfaces for Distortions of Ferroelectric Perovskite Oxides

Jpn. J. Appl. Phys., 43[9B] (2004) pp.6785-6792

Takatoshi Hashimoto, Takeshi Nishimatsu, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Atsushi Sasaki and Yoshiaki Ikeda

 

35.Metastability of A Gold Nanoring: Density-functional Calculations

Phys. Rev. B, 70 (2004) pp.2454111-2454115

Q. Sun, Q. Wang, P. Jena, R. Note, J-Z. Yu and Y. Kawazoe

 

36.Antiferromagnetic Coupling Driven by Bond Length Contraction near the Ga_1-xMn_xN Film Surface

Phys. Rev. Lett., 93[15] (2004) pp.1555011-1555014

Q. Wang, Q. Sun, P. Jena and Y. Kawazoe

 

37.Carrier-mediated Ferromagnetism in N Codopoed (Zn,Mn)O (1010) Thin Films

Phys. Rev. B, 70 (2004) pp. 0524081-0524084

Q. Wang, Q. Sun, P. Jena and Y. Kawazoe

 

38.Electron Transport Through Heterocyclic Molecule: Ab Initio Molecular Orbital Theory

Phys. Lett. A, 326 (2004) pp.412-416

W.W. Cheng, Y.X. Liao, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe

 

39.Absolute Value of GW Quasiparticle Energies of a Methane Using an All-electron Mixed-basis Approach

Trans. Mater. Res. Soc. Jpn., 29[8] (2004) pp.3695-3697

Soh Ishii, Kaoru Ohno and Yoshiyuki Kawazoe

 

40.Simulation of a Chemical Reaction, 2LiH→Li₂+H₂, Driven by Doubly Excitation

Sci. Tech. Adv. Mater., 5 (2004) pp.609-611

Takahiro Sawada, Yoshiyuki Kawazoe and Kaoru Ohno

 

41.Fractional Flux Periodicity in Doped Carbon Nanotubes

Phys. Rev. B, 70 (2004) pp.2334061-2334064

K. Sasaki, S. Murakami and R. Saito

 

42.Fractional Flux Periodicity in Tori Composed of Square Lattice

Prog. Theor. Phys., 111[6] (2004) pp.763-780

Ken-ichi Sasaki, Yoshiyuki Kawazoe and Riichiro Saito

 

43.Fractional Flux Periodicity of a Twisted Planar Square Lattice

Phys. Lett. A, 329 (2004) pp.148-154

K. Sasaki, Y. Kawazoe and R. Saito

 

44.Characteristic Behavior of Toroidal Carbon Nanotubes−Kinematics of Persistent Currents−

Prog. Theor. Phys., 112[3] (2004) pp.369-382

Ken-ichi Sasaki and Yoshiyuki Kawazoe

 

45.Re-parameterization Invariance in Fractional Flux Periodicity

J. Phys. Soc. Jpn., 73[12] (2004) pp.3231-3234

Shuichi Murakami, Ken-ichi Sasaki and Riichiro Saito

 

46.Electronic Structure and Optical Properties of the Co-Doped Anatase TiO₂ Studied from First Principles

Phys. Rev. B, 69[12] (2004) pp.1252191-1252196

Hongming Weng, Xiaoping Yang, Jinming Dong, H. Mizuseki, M. Kawasaki and Y. Kawazoe

 

47.Boron-Carbon Atomic Ratio Dependence on the Hardness and Oxidation Resistance of Perovskite-Type solid Solution ScRh₃B_xC_1-x

J. Alloys. Compd., 375 (2004) pp.217-220

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

Masaoki Oku, Yoshio Ishizawa, Akira Yoshikawa, Masahiko Tanaka,

Akiko Nomura, Takamasa Sugawara, Kazuo Obara, Tadaaki Amano,

Shuji Oishi, Naoki Kamegashira, Yoshiyuki kawazoe, Shigemi Kohiki and Kazuo Nakajima

 

48.Origin of Spontaneous Electric Dipoles in Homonuclear Niobium Clusters

              Phys. Rev. Lett., 93[24] (2004) pp.2461051-2461054

              Kristopher E. Andersen, Vijay Kumar, Yoshiyuki Kawazoe and Warren E. Pickett

 

49. Structure and Electronic Properties of Metal Di-(4-thiophenyl)-Porphyrin

Molecular Simulation, 30[13-15] (2004) pp.929-933

Y. Kikuchi, R. V. Belosludov, H. Baba, A. A. Farajian, H. Mizuseki and Y. Kawazoe

 

50.Numerical Studies of Wave Pattern in an Oxide Melt in the Czochralski Crystal Growth

              J. Cryst. Growth, 265 (2004) pp.505-517

              C.J. Jing, T. Tsukada, M. Hozawa, K. Shimamura, N. Ichinose and T. Shishido

 

51.Vortex State of Nano-Scaled Superconducting Complex Structures (d-dot)

              Physica C, 412-414 (2004) pp. 544-547

              Masayuki Ako, Masahiko Machida, Tomio Koyama, Takekazu Ishida and Masaru Kato

 

52.Finite Element Method for Bogoliubov-de Gennes Equation: Application

to Nano-Structure Superconductor

Physica C, 412-414 (2004) pp. 548-551

Hisataka Suematsu, Masahiko Machida, Tomio Koyama,

Takekazu Ishida and Masaru Kato

 

53.Control of Carrier Density by Self-Assembled Monolayers in Organic Field-Effect Transistors

Nature Materials, 3[5] (2004) pp.317-322

S. Kobayashi, T. Nishikawa, T. Takenobu, S. Mori, T. Shimoda,

T. Mitani, H. Shimotani, N. Yoshimoto, S. Ogawa and Y. Iwasa

 

54.Structure of Magnetic Flux in Nano-scaled Superconductores

              J. Magn. Magn. Mater., 272-276 (2004) pp.171-172

              Masaru Kato, Masayuki Ako, Masahiko Machida, Tomio Koyama and Takekazu Ishida

 

55.Ginzburg-Landau Calculations of D-wave Superconducting Dot in S-wave Superconducting Matrix

              Physica C, 412-414 (2004) pp.352-357

              Masaru Kato, Masayuki Ako, Masahiko Machida, Tomio Koyama and Takekazu Ishida

 

56.Inverse Tunnel Magnetoresistance Associated with Coulomb Staircases in Micro-fabricated Granular Systems

              J. Magn. Magn. Mater., 272-276 (2004) pp.e1091-e1093

              K. Yamane, K. Yakushiji, F. Ernult, M. Matsuura, S. Mitani, K. Takanashi, H. Fujimori

 

57.Orbital Wave and Its Observation in Orbital-ordered Titanates and Vanadates

Phys. Rev. B, 69 (2004) pp.0751181-0751189

Sumio Ishihara

 

58.Interplay of Electron-phonon Interaction and Electron Correlation in High-temperature Superconductivity

Phys. Rev. B, 69 (2004) pp.14452001-14452013

Sumio Ishihara

 

59.Doping Dependence of Spectral Function in Hole- and Electron-Doped High-T_c Cuprates

Physica C, 412-414 (2004) pp139-142

T. Tohyama

 

60.Asymmetry of the Electronic States in Hole- and Electron-Doped Cuprates: Exact Diagonalization Study of the t-t’ –t” –J Model

Phys. Rev. B, 70[17] (2004) pp.17451701-17451712

T. Tohyama

 

61.Enhancement of Pairing in a Boson-Fermion Model for Coupled Ladders

Phys. Rev. B, 70[14] (2004) pp.1445191-1445197

J. A. Riera

 

＜2005年＞

1.TiO₂ (rutile) Doped with Double Impurities for Fabricating Spintronic Devices−A Combinatorial Computational Approach

Meas. Sci. Technol, 16 (2005) pp.242-247

P. Murugan, R.V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura,

M. Kawasaki and Y. Kawazoe

 

2.First-principles Study of Ferromagnetic Coupling in Zn_1-xCr_xTe Thin Film

J. Appl. Phys., 97 (2005) pp.0439041-0439046

Q. Wang, Q. Sun, P. Jena and Y. Kawazoe

 

3.Nonlinear Charging and Transport Times in Doped Nanotubes Junctions

Phys. Soc. Jpn.,74[2] (2005) pp.515-518

Keivan Esfarjani, Amir A. Farajian, Yoshiyuki Kawazoe and Siu Tat Chui

 

4.Atomic Structures and Magnetic Behavior of Small Ruthenium Clusters

Mater. Trans., 46[2] (2005) pp.159-162

Young-Cho Bae, Hiroki Osanai, Vijay Kumar and Yoshiyuki Kawazoe

 

5.Prediction of Site Preference and Phase Stability of Transition Metal Based Frank-Kasper Phases

The Science of Complex Alloy Phases (2005) pp.409-436

(From: 2005 TMS Annual Meeting & Exhibition, San Francisco USA (2005.2.13-17)

Marcel H.F. Sluiter, Alain Pasturel, Yoshiyuki Kawazoe

 

6.Electron Transport Through Molecular Wire: Effect of Isomery

Physica E, 25 (2005) pp.643-646

W.W. Cheng, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe

 

7.Effect of Time-reversal Symmetric Gauge Fields on the Groundstate Properties of Carbon Nanotubes and Tori

Persistent Currents in Twisted Tori and Local Energy Gap in Deformed Tubes

       Phys. Stat. Sol. B., 242[2] (2005) pp.203-210

       Ken-ichi Sasaki and Yoshiyuki Kawazoe

 

8.Local Energy Gap in Deformed Carbon Nanotubes

Prog. Theor. Phys., 113[3] (2005) pp.463-480

Ken-ichi Sasaki, Yoshiyuki Kawazoe and Riichiro Saito

 

9.Design of a Very Thin Direct-band-gap Semiconductor Nanotube of Germanium with Metal Encapsulation

Phys. Rev. B., 71[7] (2005) pp.0753121-0753125

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

10.Growth Behavior of Metal-doped Silicon Clusters Si_nM (M=Ti, Zr, Hf; n=8-16)

Phys. Rev. B., 71[7] (2005) pp.07542301-07542312

Hiroaki Kawamura, Vijay Kumar and Yoshiyuki Kawazoe

 

11.Atomic and Electronic Structures of Neutral and Cation Sn_n (n=2-20) Clusters: A Comparative Theoretical Study with Different Exchange-Correlation Functionals

              Phys. Rev. B., 71[3] (2005) pp.03540101-03540110

              Chiranjib Majumder, Vijay Kumar, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

12.Hysteretic Current-Voltage Characteristics and Resistance Switching at an Epitaxial Oxide Schottky Junction SrRuO₃/SrTi_0.99Nb_0.01O₃

              Appl. Phys. Lett., 86[1] (2005) pp.0121071-0121073

              T. Fujii, M. Kawasaki, A. Sawa, H. Akoh, Y. Kawazoe, and Y. Tokura

 

13.Electronic and Transport Properties of Doped Organic Molecules for Molecular Wire Applications

Jpn. J. Appl. Phys., 44[4B] (2005) pp.2823-2825

Rodion V. Belosludov, Amir A. Farajian, Hidetoshi Baba, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

 

14.Irradiation-Induced Vacancy and Cu Aggregations in Fe-Cu Model

Alloys of Reactor Pressure Vessel Steels: State-of-the-Art Positron

Annihilation Spectroscopy

Philos. Mag., 85[4-7] (2005) pp.467-478

M. Hasegawa, Z. Tang, Y. Nagai, T. Chiba, E. Kuramoto and M. Takenaka

 

15.Self-Energy Correction to Momentum-Density Distribution of

Positron-Electron Pairs

Phys. Rev. Lett., 94[10] (2005) pp.106421-106424

Z. Tang, Y. Nagai, K. Inoue, T. Toyama, T. Chiba, M. Saito and M. Hasegawa

 

16.Enhanced Spin Accumulation and Novel Magnetotransport in Nanoparticles

              Nature Materials, 4 (2005) pp. 57-61

              Kay Yakushiji, Franck Ernult, Hiroshi Imamura, Kazutaka Yamane,

              Seiji Mitani, Koki Takanashi, Saburo Takahashi, Sadamichi Maekawa

              and Hiroyasu Fujimori

 

.国際会議発表論文

 

＜2003年＞

1.Absolute Value of GW Quasiparticle Energies of a Methane Using an All-Electron Mixed-Basis Approach

Proceedings of the Symposia of IUMRS-ICAM

Yokohama, Japan (2003.10.8-13) pp.3695-3697

Soh Ishii, Kaoru Ohno and Yoshiyuki Kawazoe

 

2.Electronic Structures of the TTTA Molecular Crystal

Proceedings of the Symposia of IUMRS-ICAM

Yokohama, Japan (2003.10.8-13) pp.3719-3722

Miou Furuya, Kaoru Ohno, Jun Takeda and Yoshiyuki Kawazoe

 

3.Dielectric Function of (CdSe)₁₃ Clusters

Proceedings of the Symposia of IUMRS-ICAM

Yokohama, Japan (2003.10.8-13) pp.3723-3725

Yoshifumi Noguchi, Kaoru Ohno, Vijay Kumar, Yoshiyuki Kawazoe,

Yurii Barnakov and Atsuo Kasuya

 

4.Dynamics on Electronic Excitation in Chemical Reaction

Proceedings of the Symposia of IUMRS-ICAM

Yokohama, Japan (2003.10.8-13) pp.3727-3729

Takahiro Sawada, Jian Wu, Yoshiyuki Kawazoe and Kaoru Ohno

 

5.Predictions of Novel Nanostructures of Silicon by Metal Encapsulation

Proceedings of the International Conference on Materials for Advanced Technologies (ICMAT 2003) and

IUMRS International Conference in Asia (IUMRS-ICA 2003):

Theory, Modeling and Simulation of Materials for Advanced Technologies

Singapore (2003.12.7-12) pp.260-268

Vijay Kumar

 

＜2004年＞

1.Structure and Electronic Properties of Metal Di-(4-thiophenyl)-Porphyrin

Joint Conference of International Conference of Molecular Simulation (ICMS) and Computational Science Workshop 2004 (CSW2004)

Tsukuba, Japan (2004.1.13-15) pp.929-933

Y. Kikuchi, R. V. Belosludov, H. Baba, A. A. Farajian, H. Mizuseki and Y. Kawazoe

 

2.Theoretical Approach for Supramolecular Devices Based on Phthalocyanine Dimer

The European Materials Research Society’04 (E-MRS)

Strasbourg, France (2004.5.24-29) No.E/ P.03

Hiroshi Mizuseki, Hidetoshi Baba, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

 

3.Theoretical Study of Supramolecular Enamel Wire Based on Cyclodextrin and Conducting Polymer

The European Materials Research Society’04 (E-MRS)

Strasbourg, France (2004.5.24-29) No.E/ P

05

Rodion V. Belosludov, Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

4.Genetic Algorithm Approach for Nanoscale Conducting Wires

The European Materials Research Society’04 (E-MRS)

Strasbourg, France (2004.5.24-29) No.H/P.18

Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

 

5.Electronic Transport through Bent Carbon Nanotube Heterojunction for Nano-Sensors

The European Materials Research Society’04 (E-MRS)

Strasbourg, France (2004.5.24-29) No.I/ P

32

Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

6.Quantitative Estimation of the Order-Disorder Phase Transition Temperature of Ni₃Al Using a Face Centered Cubic Lattice Model with a Renormalized Potential

The European Materials Research Society’04 (E-MRS)

Strasbourg, France (2004.5.24-29) No.H/ P.55

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno and Yoshiyuki Kawazoe

 

7.Theoretical Study on Junction of Metal Porphyrin Oligomer for Molecular Nanoelectronics

The European Materials Research Society’04 (E-MRS)

Strasbourg, France (2004.5.24-29) No.G/PI.03

Hiroshi Mizuseki, Yoshiyuki Kikuchi, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

 

8.Advanced Ab Initio Simulations Applied to Nanotechnology

The 3rd International Conference on Computational Modeling and Simulation of Materials (CIMTEC)

Acireale (CT), Italy (2004.5.30-6.4) No.A-1:IL01 (Invited Talk)

Yoshiyuki Kawazoe and Hiroshi Mizuseki

 

9.Ab Initio MO Study of Charged P₆ and their Silicon Analogues: Stability and Aromaticity

16th International Conference on Phosphorus Chemistry

Birmingham, UK (2004.7.4-9) p.18 No.0P-002

Masae Takahashi and Yoshiyuki Kawazoe

 

10.Spin-Accumulation Effect on Spin-Dependent Single-Electron Tunneling in Ferromagnetic Nanoparticles

5th International Symposium on Metallic Multilayers (MML ’04)

Boulder, Colorado, USA (2004.7.7-11) H-4

K. Yakushiji, F. Ernult, S. Mitani, K. Takanashi and H. Fujimori

 

11.Theoretical Study of Polarons and Self-Trapped Excited States in One-Dimensional C₆₀ Crystal

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.27

V. R. Belosludov, T. M. Inerbaev, R. V. Belosludov, Y. Kawazoe and J. Kudoh

 

12.Realization of Molecular and Atomic Interconnection for Molecular Electronics:　Theoretical Aspects

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.28

R.V. Belosludov, A. A. Farajian, Y. Kikuchi, H. Mizuseki and Y. Kawazoe

 

13.Ultimate Ab Initio Calculations to Predict New Materials Expected to be Used in　Nanotechnology

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.40 (Invited Talk)

Yoshiyuki Kawazoe

 

14.Novel Properties of Matter at the Nanoscale in Mixed Systems

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.45

Vijay Kumar

 

15.Diffusion Monte Carlo Study on TM@Si_n (TM=Ti, Cr;n=5-16)

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.48

Ryo Maezono, Kenta Hongo, Hiroaki Kawamura and Vijay Kumar,

Yoshiyuki Kawazoe and Hiroshi Yasuhara

 

16.Ultra-Fast Designing of Functional Materials for Molecular Devices by First　Principles and Genetic Algorithm Approaches

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.52

Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

 

17.First Principles Calculations of Optical Absorption Spectra of Atoms in the Vacuum and Crystals

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.55

Kaoru Ohno, Miou Furuya, Yoshifumi Noguchi, Soh Ishii and Yoshiyuki Kawazoe

 

18.Design for UV-Cut Materials Made of Novel Silicon Oligomers

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.61

Masae Takahashi and Yoshiyuki Kawazoe

 

19.Kinetic Role of Surfactants in Nanowire Formation on Si(100)

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.65

Jian-Tao Wang, Ding-Sheng Wang, En-Ge Wang, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Masamichi Naitoh and Satoshi Nishigaki

 

20.First Principles Studies of Magnesium Oxide Clusters by Parallelized Tohoku University Mixed-Basis Program TOMBO

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.78 No.G14

Amit Jain, Vijay Kumar, Marcel Sluiter and Yoshiyuki Kawazoe

 

21.Dynamic and Thermodynamic Properties of Hydrogen Clathrate Hydrate at Different Cage Occupation

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.103 No.E5

Talgat M. Inerbaev, Vladimir R. Belosludov, Rodion V. Belosludov

Marcel Sluiter and Yoshiyuki Kawazoe

 

22.Ab initio Molecular Dynamics Study of Cs-Ion Insertion and Adsorption at Cap and Stem of Carbon Nanotubes

Abstracts of Second Conference of the Asian Consortium for Computational Materials Science “ACCMS-2”

Novosibirsk, Russia (2004.7.14-16) p.108 No.A11

Mohammad Khazaei, Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

23.A First Principles Study of Hardness in Perovskite-Type Rare Earth Rhodium Borides and Carbides

Abstracts of Second Conference of the Asian Consortium for