第一原理計算による分子スケールデバイスの設計

• Project/Area Number: 17710074
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Nanostructural science
• Research Institution: Osaka University
• Principal Investigator: 小野 倫也 Osaka University, 大学院・工学研究科, 助教 (80335372)
• Project Period (FY): 2005 – 2007
• Project Status: Completed (Fiscal Year 2007)
• Budget Amount: ¥3,600,000 (Direct Cost: ¥3,600,000); Fiscal Year 2007: ¥1,200,000 (Direct Cost: ¥1,200,000); Fiscal Year 2006: ¥1,200,000 (Direct Cost: ¥1,200,000); Fiscal Year 2005: ¥1,200,000 (Direct Cost: ¥1,200,000)
• Keywords: 第一原理電子状態計算 / 電気伝導特性 / 分子デバイス

Research Abstract

本研究の目的は、申請者が独自に開発した実空間差分法に基づくナノ構造体の第一原理量子輸送特性計算プログラムを用いて、分子やナノチューブ、フラーレン鎖などの電子輸送特性、たとえば電気伝導のコンダクタンスやナノ構造中でのホッピング・トンネル電流経路を理論的に予測し、ナノ構造の持つ新機能の探索や革新的な機能を発現するナノ物質・構造の設計を行うことである。
今年度は、これまでの電子輸送特性だけでなくスピン輸送特性も扱えるように、全電子計算手法の一つであるProjector Aうgmented Wave(PAW)擬ポテンシャルを独自に開発したプログラムに組み込んだ。この研究は、ドイツ連邦共和国・ユーリッヒ研究所のS.Bluegel教授のグループと共同で行った。元来、擬ポテンシャルの作成と第一原理計算プログラムへの組み込みは独立した作業として実行することが可能であるため、擬ポテンシャルの作成をBluegel教授のグループが行い、第一原理電子状態計算プログラムへの組み込みを申請者が行った。そして、鉄やニッケル結晶などスピン分極している系の格子定数や弾性定数を計算し、PAW擬ポテンシャルが実空間差分法に基づく第一原理計算プログラムのフレームワークの中で問題なく機能することを確認した。そしてPAW擬ポテンシャルを組み込んだ第一原理電子状態計算プログラムのアルゴリズムの最適化を行い、並列計算機で4096CPUを用いた超並列計算が可能であることを確認した。以上により、独自に開発したプログラムへのPAW擬ポテンシャルの組み込みは、完成したと考える。

Research Products

• [Journal Article] Real-Space Density-Functional Calculations for Transport Properties of Nanostructures (2007)
  • Author(s): Tomoya Ono and Kikuji Hirose
  • Journal Title: Journal of Computational and Theoretical Nanoscience 4(5) Pages: 840-859
  • Peer Reviewed
• [Journal Article] A Path-Integration Calculation Method Based on the Real-Space Finite-Difference Scheme (2007)
  • Author(s): Hidekazu Goto, Tomoya Ono and Kikuji Hirose
  • Journal Title: Journal of Physics: Condwnsed Matter 19 Pages: 3652051-8
  • Peer Reviewed
• [Journal Article] Relationship between geometric and conductance oscillation in nanowires (2007)
  • Author(s): Yoshiyuki Egami, Shuichiro Aiba, Kikuji Hirose and Tomoya Ono
  • Journal Title: Journal of Physics: Condwnsed Matter 19 Pages: 3652011-10
  • Peer Reviewed
• [Journal Article] First-principles study on electronic stuctures and dielectric properties of Si/SiO2 interface (2007)
  • Author(s): Tomoya Ono, Katsuhiro Kutsuki, Yoshiyki Egami, Heiji Watanabe, and Kikuji Hirose
  • Journal Title: Journal of Physics: Condwnsed Matter 19 Pages: 3652021-7
  • Peer Reviewed
• [Journal Article] Electronic structures of peanut-shaped fullerene tubes (2007)
  • Author(s): Hiroyuki Nakayama, Tomoya Ono, Hidekazu Goto, and Kikuji Hirose
  • Journal Title: Science and Teahnology of Advanced Materials 8 Pages: 196-199
  • Peer Reviewed
• [Journal Article] First-principles study of electucture of deformed carbon nanotube (2007)
  • Author(s): Kazuchika Iwami, Hidekazu Goto, Kikuji Hirose, and Tomoya Ono
  • Journal Title: Science and Technology of Advanced Materials 8 Pages: 200-203
  • Peer Reviewed
• [Journal Article] First-principles study on electronic structure of Si/SiO2 in terface-effect of interface defects om local charge dendity- (2007)
  • Author(s): Katsuhiro Kutsuki, Tomoya Ono, and Kikuji Hirose
  • Journal Title: Science and Technology of Advanced Materials 8 Pages: 204-207
  • Peer Reviewed
• [Journal Article] First-Principles Study on Electron-Conduction Properties of C_<60> Chains (2007)
  • Author(s): Tomoya Ono, Kikuji Hirose
  • Journal Title: Phys. Rev. Lett. 98・02 Pages: 0268041-4
• [Journal Article] First-principles study of leakage current throught thin SiO_2 films (2006)
  • Author(s): Daisuke Nakagawa, Katsuhiro Kutsuki, Tomoya Ono, Kikuji Hirose
  • Journal Title: Physica B 376-377 Pages: 389-391
• [Journal Article] First-principles calculations of dielectric constants of C_<20> bulk using Wannier functions (2006)
  • Author(s): Jun Otsuka, Tomoya Ono, Kikuji Hirose
  • Journal Title: Physica B 376-377 Pages: 320-323
• [Journal Article] First-principles study of the tunnel current between a scanning tunneling microscopy tip and a hydrogen-adsorbed Si(001) surface (2006)
  • Author(s): Tomoya Ono, Shinya Horie, Katsuyoshi Endo, Kikuji Hirose
  • Journal Title: Phys. Rev. B 73・24 Pages: 2453141-5
• [Journal Article] First-principles calculation of tunneling current of H_2- or NH_3-adsorbed Si(001) surface in scanning tunneling microscopy
  • Author(s): Shinya Horie, Tomoya Ono, Yuji Kuwahara, Katsuyoshi Endo, Kikuji Hirose
  • Journal Title: Jpn.J.Appl.Phys. (印刷中)
• [Journal Article] First-principles study on electron conduction properties of single-row gold nanowires
  • Author(s): Yoshiyuki Egami, Takashi Sasaki, Tomoya Ono, Hidekazu Goto, Kikuji Hirose
  • Journal Title: Jpn.J.Appl.Phys. (印刷中)
• [Journal Article] First-principles study of leakage current through thin SiO_2 films
  • Author(s): Daisuke Nakagawa, Katsuhiro Kutsuki, Tomoya Ono, Kikuji Hirose
  • Journal Title: Physics B (印刷中)
• [Journal Article] First-principles calculations of dielectric constants of C_<20> bulk using Wannier functions
  • Author(s): Jun Otsuka, Tomoya Ono, Kouji Inagaki, Kikuji Hirose
  • Journal Title: Physica B (印刷中)
• [Presentation] First-principles study on quantum transport through thin films (2007)
  • Author(s): Tomoya Ono and Kikuji Hirose
  • Organizer: International Conference on Nanspintronic Design and Realization
  • Place of Presentation: Dresden, Germany
• [Presentation] First-principles study of electron transport through fullerene wires (2007)
  • Author(s): Tomoya Ono and Kikuji Hirose
  • Organizer: International Conference on Nano Science and Technology
  • Place of Presentation: Stockholm, Sweden
• [Presentation] Electron-Transport Calculation Based on Real-Space Method: Application For Fullerene Chains (2007)
  • Author(s): Tomoya Ono and Kikuji Hirose
  • Organizer: Twelfth Intennational Conference on the Application of Density Functional Theory
  • Place of Presentation: Amsterdam, The Netherlands
• [Presentation] First-Principles Electron-Conduction Properties Calculation for Nanostructures (2007)
  • Author(s): Yoshiyuki Egami, Tomoya Ono and Kikuji Hirose
  • Organizer: Twelfth International Conference on the Application of Density Functional Theory
  • Place of Presentation: Amsterdam, The Netherlands
• [Book] 計算機マテリアルデザイン入門 (2005)
  • Author(s): 広瀬喜久治, 小野倫也 他
  • Total Pages: 397
  • Publisher: 大阪大学出版会