計算材料学センター - 初めての方へ

巻頭言

 

.研究内容概要

 

1.Ab initio Studies of Atomic and Electronic Structures and Vibrational Properties of Caged Clusters of Silicon Stabilized by Metal or Hydrogen Atoms

IMR, Tohoku University  Vijay Kumar, H. Kawamura, Tina M. Briere,

Abhishek K. Singh and Yoshiyuki Kawazoe

COE Lab., IMRAM, Tohoku University  F. Pichierri

 

2.A Lead-Free High-T_c Ferroelectric BaTi₂O₅

IMR, Tohoku University  Marcel H. F. Sluiter, Teiichi Kimura,

Takashi Goto and Yoshiyuki Kawazoe

Theoretical Sciences Unit, J. Nehru Centre for Advanced Scientific

Research, Bangalore, India  Umesh Waghmare

 

3.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IV

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,

菊地良幸, 馬場英年, Rodion V. Belosludov, Amir A. Farajian,

Olga V. Pupysheva, Jian-Tao Wang, Hao Chen, 川添良幸

 

4.Si(313)12x1再構成表面原子構造の第一原理計算

東北大学金属材料研究所　　高橋まさえ, Vijay Kumar, 川添良幸,

Weisheng Yang, 櫻井利夫

 

5.繰り込みポテンシャルを用いた格子モデルによる状態図計算

東北大学大学院工学研究科　　佐原亮二

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

関東職業能力開発大学　　久保　紘

 

6.All-Electron ab initio Study of MgO Clusters with Tohoku University Mixed-Basis Program TOMBO

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

Yoshiyuki Kawazoe

 

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

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

Y. Kikuchi,  H. Mizuseki, K. Ichinoseki and Y. Kawazoe

 

8.Study on Localization of Vibration near Mechanical Stability Boundary to Define Collapse Mechanism

Institute of Inorganic Chemistry, Novosibirsk, Russia  V. R. Belosludov,

T. M. Inerbaev, Oleg S. Subbotin

IMR, Tohoku University  R. V. Belosludov and Y. Kawazoe

 

9.Electronic Transport Properties of a Metal-Semiconductor Carbon Nanotube Heterojunction

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

 

10.Transition between N- and Z-Shaped Current-Voltage Characteristics in Semiconductor Multiple-Quantum-Well Structure

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

Hiroshi Mizuseki and Yoshiyuki Kawazoe

Dep. of Low Temperature Physics, Faculty of Physics, M. V. Lomonosov

Moscow State University, Moscow, Russia  Alexey V. Dmitriev

 

11.Electronic and Magnetic Studies of Double Impurities Doped TiO₂ - First-Principles Calculations

IMR, Tohoku University  P. Murugan, R. V. Belosludov, H. Mizuseki,

T. Nishimatsu, T. Fukumura, M. Kawasaki and Y. Kawazoe

 

12.Piezo-Magnetic Nanotubes of Germanium

IMR, Tohoku University  Abhishek Kumar Singh, Vijay Kumar and

Yoshiyuki　Kawazoe

 

13.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、安原　洋、川添良幸

 

14.First-principles Studies on Structure and Properties of Nanoclusters

Virginia Commonwelth University, USA　　Q. Sun, Q. Wang

IMR, Tohoku University  Y. Kawazoe

 

15.First-principles Studies on Structure and Properties of Nano Cages

Virginia Commonwelth University, USA   Q. Wang

IMR, Tohoku University　 Y. Kawazoe

 

16.Chemical Functionalization of Si₂₀H₂₀　

COE Lab., IMRAM, Tohoku University  Fabio Pichierri

IMR, Tohoku University  Vijay Kumar and Yoshiyuki Kawazoe

 

17.Unsteady Convection in Czochralski Growth

IMR, Tohoku University  Zhong Zeng, Hiroshi Mizuseki and

Yoshiyuki Kawazoe

Dep. of Engineering Mechanics, Chongqing University,

Chongqing, China  Jingqiu Chen

IMRAM, Tohoku University  Tsuguo Fukuda

 

18.新しい分子およびクラスターの電子励起状態の第一原理計算

横浜国立大学大学院工学研究院　　大野かおる、武田　淳

東北大学金属材料研究所　　石井　聡、川添良幸

東北大学学際科学高等研究センター　粕谷厚生

米バージニア・コモンウェルス大学　森里嗣生

山形大学理学部物理　長坂慎一郎、高橋良雄、吉成武久

 

19.全電子混合基底法と第一原理分子動力学シミュレーション

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　　石井　聡、Marcel Sluiter、川添良幸

米バージニア・コモンウェルス大学　　森里嗣生

東北大学大学院理学研究科付属原子核理学研究施設　　大槻　勤

 

20.Transition Metal-Silicon Sub-nano Clusters and Interaction of Transition Metal Elements with the Si(001) Surface

School of Mathematical & Physical Science,

The University of Newcastle, Australia  M. W. Radny

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

 

21.第一原理GW近似によるベンゼン分子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

横浜国立大学大学院工学研究院　　大野かおる

 

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

IMR, Tohoku University　 Mohammad Khazaei, Amir A. Farajian,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

23.ペロブスカイト型強誘電体全エネルギー表面の第一原理計算とその比較

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

 

24.第一原理計算による貴金属クラスターの系統的大規模研究

東北大学金属材料研究所　　伊藤正寛、Vijay Kumar、川添良幸

 

25.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　　菊地良幸、水関博志、

Rodion V. Belosludov、Amir A. Farajian、川添良幸

 

26.ペロブスカイト型酸化物による希薄磁性半導体の設計

東北大学金属材料研究所　　北村周平、西松　毅、水関博志、

安原　洋、川添良幸、川崎　雅司

 

27.新たな有機イオン結晶DAST誘導体の計算設計

東北大学金属材料研究所　　斎藤繁喜、水関博志、高橋まさえ、

五十嵐伸昭、Shang-Ying Wang、Rodion V. Belosludov、安原　洋、

川添良幸

 

28.セメントの水和反応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　Abhishek Kumar Singh、Tina M. Briere、

余　京智、川添良幸

 

29.ロジウムクラスターの構造最適化と磁性

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

 

30.Transport Through Heterocyclic Molecule: Ab initio Molecular Orbital Theory

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

H. Chen

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

 

31.Fluid Dynamical Simulation of Star Polymers

CIR, Tohoku University  Kazuhito Shida

Osaka University  Yo Nakamura

IMR, Tohoku University　 Yoshiyuki Kawazoe

 

32.第一原理計算によるMn₅, Mn₆クラスターにおけるStern-Gerlachスペクトルの研究

Virginia Commonwealth University  森里嗣生, N. O. Jones,

S. N. Khanna

東北大学金属材料研究所　　川添良幸

 

33.Electronic Transport Mechanism of a Molecular Electronic Device : Structural Effects and Terminal Atoms

Center for Advanced Study, Tsinghua University, China  J. Q. Lu,

J. Wu and Bing-Lin Gu

Dep. of Physics, Tsinghua University, China  Wenhui Duan

Physics Dep., Fudan University, China  H. Chen

IMR, Tohoku University　 H. Mizuseki and Y. Kawazoe

 

34.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

 

35.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、

石井史之

東北大学金属材料研究所　川添良幸

 

36.ジルコニウム水素化物の熱伝導度における水素の役割

東北大学金属材料研究所　　小無健司、川添良幸、松井秀樹

産業技術総合研究所　計算科学研究部門　　池庄司民夫

 

37.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

 

38.La_1-xSr_xMnO₃における共鳴非弾性X線散乱の理論

東北大学大学院　理学研究科物理学専攻　　石原純夫

 

39.Crossed Andreev Reflection in a d-wave Superconductor with Two Quantum Point Contacts

IMR, Tohoku University  S. Takahashi

 

40.一次元Mott絶縁体における光励起状態の動的DMRG法による研究

東北大学金属材料研究所  松枝宏明，遠山貴己，前川禎通

 

41.銅酸化物絶縁体における銅Ｌ吸収端共鳴非弾性Ｘ線散乱の波数依存性

東北大学金属材料研究所  筒井健二、山本逸人、遠山貴己、

前川禎通

 

42.密度行列繰り込み群法によるCuO鎖の電荷密度波に関する研究

東北大学金属材料研究所  森　道康，遠山貴己，前川禎通,

Jose A. Riera

 

43.モット絶縁体の光励起状態と光吸収スペクトルの温度変化

東北大学金属材料研究所  小野寺啓祥，遠山貴己，前川禎通

 

44.２つの強磁性体電極が接合した超伝導体における交差アンドレーエフ反射の理論的研究

東北大学金属材料研究所  山下太郎、高橋三郎、前川禎通

 

45.転位とボイドの相互作用の計算機シミュレーション

東北大学金属材料研究所  佐藤裕樹、二田伸康、松井秀樹

 

46.SiGe 高指数表面構造のモデリング

東北大学金属材料研究所  藤川安仁

 

47.酸化物融液対流の３次元非定常数値シミュレーション

東北大学多元物質科学研究所　　敬　成君、小林正樹、塚田隆夫、

宝沢光紀

早稲田大学各務記念材料技術研究所　　島村清史、一ノ瀬昇

九州大学先導物質化学研究所　　今石宣之

東北大学金属材料研究所　　宍戸統悦

 

48.Spin-Dependent Single-Electron-Tunneling The Role of Spin-Accumulation

IMR, Tohoku University  Franck Ernult, Kei Yakushiji, Seiji Mitani

and Koki Takanashi

 

49.量子化学計算による金属内包フラーレンLa₂@C₈₀の分子構造および

ラマンスペクトルの研究

東北大学金属材料研究所 ； JST・CREST  下谷秀和、岩佐義宏

 

50.Self-Energy Correction to Momentum Density Distribution

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

M. Hasegawa

 

51.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

 

52.酸化物超伝導線材のフラックスフロー状態における熱的安定性

東北大学金属材料研究所　　西島　元、淡路　智、渡辺和雄

 

53.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　　加藤　勝

日本原子力研究所　計算科学推進センター　　町田昌彦

東北大学金属材料研究所　　小山富男

 

.原著論文

 

<2001年>

1.  重ね合わせ変形による標準脳断面画像作成

A Method for Generating the Standard Brain Image of Transversal

Sectional View Using Image Registration (in Japanese)

電気学会論文誌C 121巻10号(2001.10) pp.1593-1598

三浦直樹，渡部彰一郎，志田和人，福田　寛，川添良幸，清水俊夫

 

<2002年>

1.Theoretical Calculations on Transition Metal Materials: From

ab initio to Tight-binding Results

Recent Res. Devel. Physics, 3 (2002) pp.727-755

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

 

2.

Absolute Stability Boundaries of Clathrate Hydrates of Cubic Structure

J. Supramolecular Chemistry, 2 (2002) pp.377-383

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

Jun-ichi Kudoh and Yoshiyuki Kawazoe

 

3.Thermal Expansion and Lattice Distortion of Clathrate Hydrates of Cubic Structures

and

J. Supramolecular Chemistry, 2 (2002) pp.453-458

Vladimir R. Belosludov, Talgat M. Inerbaev, Oleg S. Subbotin,

Rodion V. Belosludov, Jun-ichi Kudoh and Yoshiyuki Kawazoe

 

<2003年>

1.Thiophene Thiol on the Au(111) Surface: Size-Dependent Adsorption Study

J. Chem. Phys., 118 [21] (2003) pp.9809-9813

Chiranjib Majumder, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

2.Electronic Transport Through Benzene Molecule: Effect of Gold Contacts

Physica E, 18 (2003) pp.253-254

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

Yoshiyuki Kawazoe

 

3.Theoretical Study of Phthalocyanine-Fullerene Complex for a High Efficiency Photovoltaic Device Using ab initio Electronic Structure Calculation

Synthetic Metals, 138 (2003) pp.281-283

Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov,

Amir A. Farajian and Yoshiyuki Kawazoe

 

4.Stability of Sb Line Structures on Si(001)

Phys. Rev. B, 67 [19] (2003) pp.1933071-1933074

Jian-Tao Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe,

Tomihiro Hashizume, Masamichi Naitoh, Ding-Sheng Wang and En-Ge Wang

 

5.Encapsulation of Cesium Inside Single-Walled Carbon Nanotubes by

Plasma-ion Irradiation Method

Thin Solid Films, 435 (2003) pp.307-311

Goo-Hwan Jeong, A. A. Farajian, Takamichi Hirata, Rikizo Hatakeyama,

Kazuyuki Tohji, T. M. Briere, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

6.Electronic Transport Through Bent Carbon Nanotubes:

Nanoelectromechanical Sensors and Switches

Phys. Rev. B, 67 [20] (2003) pp.2054231-2054236

Amir A. Farajian, Boris I. Yakobson, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

7.Site Occupation in the Ni-Nb μ Phase

Phys. Rev. B, 67 [17] (2003) pp.17420301-17420310

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

 

8.Molecular Enamel Wires for Electronic Devices: Theoretical Study

Jpn. J. Appl. Phys., 42 [4B] (2003) pp.2492-2494

Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian,

Hiroshi Mizuseki, Kyoko Ichinoseki and Yoshiyuki Kawazoe

 

9.Cyclic and Linear Polymeric Structures of Al_nH_3n (n = 3-7) Molecules

Phys. Rev. A, 67 [6] (2003) pp.0632051-0632058

Hiroaki Kawamura, Vijay Kumar, Qiang Sun and Yoshiyuki Kawazoe

 

10.Hardness and Oxidation Resistance of Perovskite-type Solid Solution of the

    ScRh₃B-ScRh₃C System

Jpn. J. Appl. Phys., 42 [8] (2003) pp.5213-5214

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

Kiyokata Iizumi, Masaoki Oku, Yoshio Ishizawa, Akira Yoshikawa,

Masahiko Tanaka, Shuji Oishi, Naoki Kamegashira, Shigemi Kohiki,

Yoshiyuki Kawazoe and Kazuo Nakajima

 

11.Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF₃ and BaLiF₃

Jpn. J. Appl. Phys., 42 [8] (2003) pp.5082-5085

Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Dorota A. Pawlak, Kiyoshi Shimamura,

Noboru Ichinose and Tsuguo Fukuda

         

12.Theoretical Study of Insulated Wires Based on Polymer Chains Encapsulated in

Molecular Nanotubes

Thin Solid Films, 438-439 (2003) pp.80-84

Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian,

Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

13.Theoretical Study of Donor-spacer-acceptor Structure Molecule for Use as

Stable Molecular Rectifier: Geometric and Electronic Structures

Thin Solid Films, 438-439 (2003) pp.235-237

H. Mizuseki, N. Igarashi, C. Majumder, R. V. Belosludov,

A. A. Farajian and Y. Kawazoe

 

14.Polaron in a One-dimensional C₆₀ Crystal

Phys. Rev. B, 67 [15] (2003) pp.1554101-1554108

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

 

15.Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1₀ Ordered

3d/Au Superlattices

Mat. Trans. JIM, 44 [8] (2003) pp.1529-1534

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

 

16.Comparison of Electronic Structures of ScAl₃ and ScRh₃: X-ray Photoelectron

Spectroscopy and Ab Initio Band Calculation

J. Alloys Compd., 358 (2003) pp.264-267

Masaoki Oku, Toetsu Shishido, Qiang Sun, Kazuo Nakajima,

Yoshiyuki Kawazoe and Kazuaki Wagatsuma

 

17.Critical Size of the Phase Transition from Cubic to Tetragonal in Pure Zirconia

Nanoparticles

Nano Letters, 3 [7] (2003) pp.871-875

S. Tsunekawa, S. Ito, Y. Kawazoe and J.-T. Wang

 

18.Magnetism in Clusters of Non-Magnetic Elements: Pd, Rh, and Ru

Eur. Phys. J. D, 24 (2003) pp.81-84

Vijay Kumar and Yoshiyuki Kawazoe

 

19.Novel Metal-Encapsulated Caged Clusters of Silicon and Germanium

Eur. Phys. J. D, 24 (2003) pp.227-232

Vijay Kumar

 

20.Nitrogen-Induced Magnetic Transition in Small Chromium Clusters

J. Chem. Phys., 119 [14] (2003) pp.7124-7130

Q. Wang, Q. Sun, B. K. Rao, P. Jena and Y. Kawazoe

      

21.Magnetism in Transition-Metal-Doped Silicon Nanotubes

Phys. Rev. Lett., 91 [14] (2003) pp.1468021-1468024

Abhishek Kumar Singh, Tina M. Briere, Vijay Kumar and

Yoshiyuki Kawazoe

 

22.Band Structure Calculation of TTTA Crystal

Trans. Mat. Res. Soc. Jpn., 28 [3] (2003) pp.911-914

Miou Furuya, Kaoru Ohno, Tsuguo Morisato, Yoshiyuki Kawazoe

and Jun Takeda

 

23.Na Adsorption on the Si(111)-(7×7) Surface: From Two-Dimensional

Gas to Nanocluster Array

Phys. Rev. Lett., 91 [12] (2003) pp.1261011-1261014

Kehui Wu, Y. Fujikawa, T. Nagao, Y. Hasegawa, K. S. Nakayama,

Q. K. Xue, E. G. Wang, T. Briere, V. Kumar, Y. Kawazoe, S. B. Zhang

and T. Sakurai

 

24.Blueshifts in the Ultraviolet Absorption Spectra of Cerium Oxide Nanocrystallites

J. Appl. Phys., 94 [5] (2003) pp.3654-3656

Shin Tsunekawa, Jian-Tao Wang, Yoshiyuki Kawazoe and Atsuo Kasuya

 

25.Cluster Expansion Method for Adsorption: Application to Hydrogen  Chemisorption

on Graphene

Phys. Rev. B, 68 (2003) pp.854101-854107

Marcel H. F. Sluiter and Yoshiyuki Kawazoe

 

26.High-Temperature Solution Growth and Characterization of Chromium　Disilicide

Jpn. J. Appl. Phys., 42 (2003) pp.7292-7293

Toetsu Shishido, Shigeru Okada, Yoshio Ishizawa, Kunio Kudou,

Kiyokata Iizumi, Yutaka Sawada, Hiroyuki Horiuchi, Katsuhiko Inaba,

Takashi Sekiguchi, Jinhua Ye, Satoru Miyashita, Akiko Nomura,

Takamasa Sugawara, Kazuo Obara, Yoshihiro Murakami, Kozo Fujiwara,

Toru Ujihara, Gen Sazaki, Noritaka Usami, Masaoki Oku,

Yoshihiko Yokoyama, Shigemi Kohiki, Yoshiyuki Kawazoe and Kazuo Nakajima

 

27.Metal-Doped Magic Clusters of Si, Ge, and Sn: The Finding of a Magnetic Superatom

Appl. Phys. Lett., 83 [13] pp.2677-2679

Vijay Kumar and Yoshiyuki Kawazoe

 

28.Geometry and Energetics of Si₆₀ Isomers

Science and Technology of Advanced Materials, 4 (2003) pp.361-365

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

 

29.First-principles Study of La-B₃₆N₃₆ Cage

Physica B, 339 (2003) pp.105-109

Q. Wang, Q. Sun, T. Oku and Y. Kawazoe

       

30.Molecular Orbital Analysis of Frontier Orbitals for Molecular Electronics:

a Case Study of Unimolecular Rectifier and Photovoltaic Cell

Science and Technology of Advanced Materials, 4 (2003) pp.377-382

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

Nobuaki Igarashi, Jian-Tao Wang, Hao Chen, Chiranjib Majumder,

Shigeyuki Miura and Yoshiyuki Kawazoe

 

31.Genetic Algorithm Approach to Aromatic Molecules for Nanoscale Device

Materials Science and Engineering, C23 (2003) pp.807-809

Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov,

Amir A. Farajian and Yoshiyuki Kawazoe

 

32.Search for Perovskite-Type New Boride in the Sc-Ni-B System

Jpn. J. Appl. Phys., 42 [12] (2003) pp.7464-7466

Toetsu Shishido, Kunio Kudou, Takahiko Sasaki, Shigeru Okada,

Jinhua Ye, Kiyokata Iizumi, Akiko Nomura, Takamasa Sugawara,

Kazuo Obara, Masahiko Tanaka, Shigemi Kohiki, Yoshiyuki Kawazoe,

Kazuo Nakajima and Masaoki Oku

 

33.Breakdown of Time-Reversal Symmetry of Photoemission and its Inverse in

Small Silicon Clusters

Phys. Rev. B, 68 [19] (2003) pp.1954121-1954125

Soh Ishii, Kaoru Ohno, Vijay Kumar and Yoshiyuki Kawazoe

 

34.Theoretical Study of Molecular Enamel Wires Based on Polythiophene-

Cyclodextrin Inclusion Complexes

Mol. Cryst. Liq. Cryst., 406 (2003) pp.195-204

Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian, Hiroshi Mizuseki

and Yoshiyuki Kawazoe

 

35.Theoretical Study of Donor-Spacer-Acceptor Structure Molecule for Stable

Molecular Rectifier

Mol. Cryst. Lip. Cryst., 406 (2003) pp.205-211

H. Mizuseki, K. Niimura, C. Majumder, R. V. Belosludov,

A. A. Farajian and Y. Kawazoe

 

36.Prediction of XPS Spectra of Silicon Self-Interstitials with the All-Electron

Mixed-Basis Method

Physica B, 340-342 (2003) pp. 570-574

Takeshi Nishimatsu, Marcel Sluiter, Hiroshi Mizuseki,

Yoshiyuki Kawazoe, Yuzuru Sato, Masayasu Miyata and Masamitsu Uehara

 

37.Local Strain Relaxation in Czochralski-Grown GeSi Bulk Alloys

Physica B, 340-342 (2003) pp.854-857

I. Yonenaga, M. Sakurai, M. Nonaka, T. Ayuzawa, M. H. F. Sluiter and Y. Kawazoe

 

38.Large Magnetovolume Effects and Band Structure of Itinerant-Electron Metamagnetic

La(Fe_xSi_1-x)₁₃ Compounds

Phys. Rev. B, 68 (2003) pp.1044311-1044316

A. Fujita, K. Fukamichi, J.-T. Wang and Y. Kawazoe

 

39.Computational Materials Science : The Emergence of Predictive Capabilities of Material

Behaviour

Sadhana, 28 [3-4] (2003) pp.815-831

Vijay Kumar

 

40.Adsorption Isotherm and Other Properties of Methane in Zeolite A from an Intermolecular Potential Derived from ab initio Calculations

J. Am. Chem. Soc., 125 (2003) pp.16192-16193

Pradip Kr. Ghorai, Marcel Sluiter, Subramanian Yashonath and

Yoshiyuki Kawazoe

 

41.First-Principles Studies of the Geometry and Energetics of the Si₃₆ Cluster

Phys. Rev. A, 67 (2003) pp.632011-632016

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

 

42.Low-energy Surface Collision Induced Dissociation of Ge and Sn Cluster Ions

Eur. Phys. J. D, 24 (2003) pp.295-298

Y. Tai, J. Murakami, C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe

 

43.A Molecular Dynamics Study of Thermal Conductivity of Zirconium Hydride

J. Alloys Compd., 356-357 (2003) pp.279-282

Kenji Konashi, Tamio Ikeshoji, Yoshiyuki Kawazoe and Hideki Matsui

 

44.Cesium Encapsulation in Single-walled Carbon Nanotubes Via Plasma Ion Irradiation:

Application to Junction Formation and ab initio Investigation

Phys. Rev. B, 68 (2003) pp.754101-754106

G.-H. Jeong, A. A. Farajian, R. Hatakeyama, T. Hirata, T. Yaguchi,

K. Tohji, H. Mizuseki and Y. Kawazoe

 

45.Ab initio Calculations of Electronic Structures, Polarizabilities, Raman and Infrared

Spectra, Optical Gaps, and Absorption Spectra of M@Si₁₆ (M=Ti and Zr) Clusters

Phys. Rev. B, 68 (2003) pp.1554121-1554129

Vijay Kumar, Tina M. Briere and Yoshiyuki Kawazoe

 

46.Andreev Reflection in Ferromagnet/Superconductor/Ferromagnet Structures

Physica E, 18 (2003) pp.52-53

T. Yamashita, H. Imamura, S. Takahashi and S. Maekawa

 

47.Thermodynamic and Thermoelectric Properties of High-Temperature Cuprate

Superconductors in the Stripe Phase

Phys. Rev. B, 67 (2003) pp.1805021-1805024

T. Tohyama, S. Maekawa and P. Prelovsek

 

48.Crossed Andreev Reflection in Structures Consisting of a Superconductor with

Ferromagnetic Leads

Phys. Rev. B, 68 (2003) pp.1745041-1745048

Taro Yamashita, Saburo Takahashi and Sadamichi Maekawa

 

49.Effect of Wetting of Melt Against Die Surface on the Edge-Defined Film-Fed Growth of

Oxide Crystals

J. Cryst. Growth, 249 (2003) pp.230-239

Masaki Kobayashi, Takao Tsukada and Mitsunori Hozawa

 

50.Effect of RF Coil Position on Spoke Pattern on Oxide Melt Surface in Czochralski Crystal

 Growth

J. Cryst. Growth, 252 (2003) pp.550-559

C. J. Jing, M. Kobayashi, T. Tsukada, M. Hozawa, T. Fukuda, N. Imaishi,

K. Shimamura and N. Ichinose

 

51.Effect of Internal Radiative Heat Transfer on Spoke Pattern on Oxide Melt Surface in

Czochralski Crystal Growth

J. Cryst. Growth, 259 (2003) pp.367-373

C. J. Jing, A. Hayashi, M. Kobayashi, T. Tsukada, M. Hozawa, N. Imaishi,

K. Shimamura and N. Ichinose

 

52.Transport Characteristics of a CuNb/Nb₃Sn Superconducting Coil Fabricated Using a

React and Wind Method

Supercond. Sci. Technol., 16 (2003) pp.1082-1085

Gen Nishijima, Satoshi Awaji, Kazuo Watanabe, Kazutomi Miyoshi and

Akio Kimura

 

53.Thermal Stability of Oxide Superconductors in Flux Flow State

IEEE. Trans. Appl. Supercond., 13 [2] (2003) pp.1576-1579

Gen Nishijima, Satoshi Awaji and Kazuo Watanabe

 

54.Stable and Controlled Amphoteric Doping by Encapsulation of Organic Molecules Inside

Carbon Nanotubes

Nature Materials, 2 [10] (2003) pp.683-688

Taishi Takenobu, Takumi Takano, Masashi Shiraishi,

Yousuke Murakami, Masafumi Ata, Hiromichi Kataura,

Yohji Achiba and Yoshihiro Iwasa

 

<2004年>

1. Exohedral Functionalization of the Icosahedral Cluster Si₂₀H_{20 :} a Density Functional Theory

Study

Chem. Phys. Lett., 383 (2004) pp.544-548

Fabio Pichierri, Vijay Kumar and Yoshiyuki Kawazoe

 

2. Metal Encapsulated Nanotubes of Silicon and Germanium

J. Mater. Chem., 14 (2004) pp.555-563

Abhishek Kumar Singh, Vijay Kumar and Yoshiyuki Kawazoe

 

3.Effect of Sequential Oxidation on the Electronic Structure of Tungsten Clusters

Chem. Phys. Lett., 387 (2004) pp.29-34

Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. GantefÖr and Y. Kawazoe

 

4.Effect of Boron Non-Stoichiometry on B-Site in Perovskite Type Structure ScB_xRh₃ and

 CeB_xRh₃ on Charges of Atoms on A-Site: Study by X-ray Photoelectron and Nuclear

Magnetic Resonance Spectroscopies

J. Solid State Chem., 177 (2004) pp.457-460

Masaoki Oku, Toetsu Shishido, Takeshi Shinohara, Qiang Sun,

Yoshiyuki Kawazoe, Kazuo Nakajima and Kazuaki Wagatsuma

 

5.Stable Geometries and Magnetic Properties of Single-Walled Carbon Nanotubes Doped

 with 3d Transition Metals: A First-Principles Study

Phys. Rev. B, 69 [7] (2004) pp.754141-754149

Yosuke Yagi, Tina M. Briere, Marcel H. F. Sluiter, Vijay Kumar,

Amir A. Farajian and Yoshiyuki Kawazoe

 

6.Ultra-Stable Nanoparticles of CdSe Revealed from Mass Spectrometry

Nature Materials, 3 (2004) pp.99-102

Atsuo Kasuya, Rajaratnam Sivamohan, Yurii A. Barnakov, Igor M. Dmitruk,

Takashi Nirasawa, Volodymyr R. Romanyuk, Vijay Kumar, Sergiy V. Mamykin,

Kazuyuki Tohji, Balachandran Jeyadevan, Kozo Shinoda, Toshiji Kudo,

Osamu Terasaki, Zheng Liu, Rodion V. Belosludov,

Vijayaraghavan Sundararajan and Yoshiyuki Kawazoe

 

7.Theoretical Study of Clathrate Hydrates with Multiple Occupation

J. Inclusion Phenomena and Macrocyclic Chemistry, 48 (2004) pp.55-60

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

Marcel Sluiter, Yoshiyuki Kawazoe and Jun-Ichi Kudoh

 

8.Aharonov-Bohm Effect in Higher Genus Materials

Phys. Lett. A, 321 (2004) pp.369-375

K. Sasaki, Y. Kawazoe and R. Saito

 

9.Local Atomic Structure in Czochralski-grown Ge_1-xSi_x Bulk Alloys

Appl. Surf. Sci., 224 (2004) pp.193-196

I. Yonenaga, M. Sakurai, M. H. F. Sluiter and Y. Kawazoe

 

10.Hydrodynamic Factors for Linear and Star Polymers on Lattice under the Theta Condition

Polymer, 45 (2004) pp.1729-1733

Kazuhito Shida, Kaoru Ohno, Yoshiyuki Kawazoe and Yo Nakamura

 

11.Electronic Transport Mechanism of a Molecular Electronic Device: Structural Effects and

Terminal Atoms

Phys. Lett. A, 323 (2004) pp.154-158

Jun-Qiang Lu, Jian Wu, Hao Chen, Wenhui Duan, Bing-Lin Gu and

Yoshiyuki Kawazoe

 

12.Soft Breakdown of an Insulating Nanowire in an Electric Field

Nanotechnology, 15 (2004) pp.260-263

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

 

13.Smallest Magic Caged Clusters of Si, Ge, Sn and Pb by Encapsulation of

    Transition Metal Atom

Nano Letters, 4 [4] (2004) pp.677-681

Vijay Kumar, Abhishek Kumar Singh and Yoshiyuki Kawazoe

 

14.Interaction of Magic Gold Cluster with Si₆₀ Cage

Eur. Phys. J. D, 29 (2004) pp.231-234

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

 

15.Electronic Transport Properties of a Metal-Semiconductor Carbon Nanotube

 Heterojunction

Physica E, 22 (2004) pp.675-678

Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe

 

16.Electron Transport in Molecular Enamel Wires

Jpn. J. Appl. Phys., 43 [4B] (2004) pp.2061-2063

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

Kyoko Ichinoseki and Yoshiyuki Kawazoe

 

17.Three-Dimensional Unsteady Convection in LiCaAlF₆-Czochralski Growth

J. Cryst. Growth, 266 (2004) pp.81-87

Zhong Zeng, Jingqiu Chen, Hiroshi Mizuseki, Tsuguo Fukuda and

Yoshiyuki Kawazoe

 

18.Friedel Oscillations in a Two-Band Hubbard Model for CuO Chains

Phys. Rev. B, 69 (2004) pp.145131-145137

M. Mori, T. Tohyama, S, Maekawa and J. A. Riera

 

19.Resonant Inelastic X-ray Scattering in Manganites with Perovskite Structure

Physica B, 345 (2004) pp.15-18

S. Ishihara, H. Kondoh and S. Maekawa

 

20.Quantum Chemical Study on the Configurations of Encapsulated Metal Ions and the

 Molecular Vibration Modes in Endohedral Dimetallofullerene La₂@C₈₀

J. Am. Chem. Soc., 126 [1] (2004) pp.364-369

Hidekazu Shimotani, Takayoshi Ito, Yoshihiro Iwasa, Atsushi Taninaka,

Hisanori Shinohara, Eiji Nishibori, Masaki Takata and Makoto Sakata

 

21.First-Principles Calculation of Positron Annihilation Characteristics in Solids:

From Positron to Positronium

Mat. Sci. Forum, 445-446 (2004) pp.390-394

Z. Tang, M. Hasegawa, Y. Nagai and M. Saito

 

.国際会議発表論文

 

<2001年>

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

 Calculations and Modelling

Proceedings of Asia Academic Seminar on New Materials : Supported by

ARCI(India) and JSPS(Japan) (Invited talk)

Hyderabad, India (2001.12.12-21) pp.57-65

Yoshiyuki Kawazoe

 

<2003年>

1.Structural Properties of Transition-Metal@Si_n (n=14-16) Atomic Clusters

27th Annual Condensed Matter and Materials Meeting

Wagga-Wagga, Australia (2003.2.4-7) p.76

M.W. Radny, V. Kumar and Y. Kawazoe

 

2.Theoretical Study of Donor-Spacer-Acceptor Structure Molecule for

Stable Molecular Rectifier

NanoTech 2003 (2003 Nanotechnology Conference and Trade Show)

San Francisco, California, U.S.A., (2003.2.23-27), 2 We32-03

H. Mizuseki, K. Niimura, C. Majumder, R.V. Belosludov,

A. A. Farajian and Y. Kawazoe

 

3.An Organic Molecule - Fullerene Mixture for a High Efficiency Photovoltaic

Device: A Theoretical Study

NanoTech 2003 (2003 Nanotechnology Conference and Trade Show)

San Francisco, California, U.S.A., (2003.2.23-27), 2 Mo71-03

Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov,

Amir A. Farajian and Yoshiyuki Kawazoe

 

4.Nano-sensors Based on Nanotubes: Deformed-nanotubes Transport

NanoTech 2003 (2003 Nanotechnology Conference and Trade Show)

San Francisco, California, U.S.A., (2003.2.23-27), 3 Tu56-07

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

　　  

5.Effects of Gold Contacts on Transport through Benzene Molecule

NanoTech 2003 (2003 Nanotechnology Conference and Trade Show)

San Francisco, California, U.S.A., (2003.2.23-27), 2 Th23-02

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

 

6.Transport Through Mechanically Deformed Nanotubes

The Electrochemical Society 203rd Meeting (ECS)

Paris, France (2003.4.27-5.2)

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

 

7.Electronic Transport Through Benzene Molecule and DNA Base Pairs

The Electrochemical Society 203rd Meeting (ECS)

Paris, France (2003.4.27-5.2)

A. A. Farajian, T. M. Briere, R. V. Belosludov, H. Mizuseki and Y. Kawazoe

 

8.Electronic Structure of Self-Localized Excitons in a One Dimensional C₆₀ Crystal

Proceedings of the 4th International Conference on Intelligent Processing

and Manufacturing of Materials (IPMM’03)

Sendai, Japan (2003.5.18-23)

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

 

9.Theoretical Stu