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Development and application of first-principles molecular dynamics method by using a relativistic pseudopotential.

Research Project

Project/Area Number 20510102
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanomaterials/Nanobioscience
Research InstitutionKanazawa University

Principal Investigator

小田 竜樹  Kanazawa University, 数物科学系, 教授 (30272941)

Project Period (FY) 2008 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2008: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywordsスピン軌道相互作用 / 擬ポテンシャル / 第一原理分子動力学法 / 磁気異方性 / ラシュバ効果 / スピントロニクス
Research Abstract

We have developed the pseudopotentials which includes almost all the relativistic effects and installed them to the first-principles molecular dynamics method. Moreover, we have applied the computational code to investigate electric field effects on magnetic anisotropy and Rashba's effects on the surfaces of semiconductors, which will play important roles in spin electronics applications. As the result, it was verified that the computational code developed has been found to provide a responsible tool for research in the new science field.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (52 results)

All 2011 2010 2009 2008 Other

All Journal Article (20 results) (of which Peer Reviewed: 18 results) Presentation (25 results) Remarks (7 results)

  • [Journal Article] A Comparative Ab Initio Study on Electric-Field Dependence of Magnetic Anisotropy in MgO/Fe/Pt and MgO/Fe/Au Films2011

    • Author(s)
      Masahito Tsujikawa, Shinya Haraguchi, Tatsuki Oda, Yoshio Miura, Masafumi Shirai
    • Journal Title

      J.Appl.Phys. 109

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(001) surface2011

    • Author(s)
      Shinya Haraguchi, Masahito Tsujikawa, Junpei Gotou, Tatsuki Oda
    • Journal Title

      J.Phys.D : Appl.Phys. 44

    • NAID

      120002829321

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Binding of Tat Peptides on DOPC and DOPG Lipid Bilayer Membrane Studied by Molecular Dynamics Simulations2011

    • Author(s)
      Shuhei Kawamoto
    • Journal Title

      Molecular Simulation

      Volume: (印刷中)

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Comparative Ab Initio Study on Electric-Field Dependence of Magnetic Anisotropy in MgO/Fe/Pt and MgO/Fe/Au Films2011

    • Author(s)
      Masahito Tsujikawa
    • Journal Title

      J.Appl.Phys.

      Volume: 109

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(001) surface2011

    • Author(s)
      Shinya Haraguchi
    • Journal Title

      J.Phys.D

      Volume: 44

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spin-splitting band dispersions of the heavy elements on Si (111)-(1×1) surface2010

    • Author(s)
      A.Araki, T.Nishijima, M.Tsujikawa, T.Oda
    • Journal Title

      J.Phys.: Conf.Ser. 200

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Spin-splitting band dispersions of the heavy elements on Si(111)(1×1)surface2010

    • Author(s)
      Atsushi Araki
    • Journal Title

      J.Phys. : Conference Series

      Volume: 200

    • Related Report
      2010 Annual Research Report
  • [Journal Article] Structure and dynamics of tetra-PEG gel by Brownian dynamics2010

    • Author(s)
      Yoshiaki Hashimoto
    • Journal Title

      Transactions of the Materials Research Society of Japan

      Volume: 35 Pages: 547-553

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spin-splitting band dispersions of the heavy elements on Si (111)-(1×1) surface2010

    • Author(s)
      A.Araki
    • Journal Title

      J.Phys.: Conference Series (掲載確定)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Magnetic Anisotropy in Small Clusters FePt, Fe_2Pt, and FePt_2 : from a First-Principles Study2009

    • Author(s)
      T.Oda, Y.Yokoo, H.Sakashita, M.Tsujikawa
    • Journal Title

      J.Compt.Theor.Nano. 6

      Pages: 2603-2607

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Finite electric field effects in the large perpendicular magnetic anisotropy surface Pt/Fe/Pt(001) : a first principles study2009

    • Author(s)
      M.Tsujikawa, T.Oda
    • Journal Title

      Phys.Rev.Lett. 102

    • NAID

      120001451023

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Abrupt rotation of the Rashba spin to the direction perpendicular to the surface2009

    • Author(s)
      K.Sakamoto, T.Oda, A.Kimura, K.Miyamoto, M.Tsujikawa, A.Imai, N.Ueno, H.Namatame, M.Taniguchi, P. E.J.Eriksson, R.I.G.Uhrberg
    • Journal Title

      Phys.Rev.Lett. 102

    • NAID

      120001232551

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electronic structure and magnetic anisotropy of a constrained Fe chain in electric field2009

    • Author(s)
      M.Tsujikawa, T.Oda
    • Journal Title

      J.Phys.: Condens.Matter 21

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Finite electric field effects in the large perpendicular magnetic anisotropy surface Pt/Fe/Pt (001) : a first principles study2009

    • Author(s)
      M.Tsujikawa
    • Journal Title

      Phys.Rev.Lett. 102

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Variational Density-Functional Perturbation Theory with Ultrasoft Pseudopotentials2009

    • Author(s)
      I.Hamada
    • Journal Title

      Journal of Computational and Theoretical Nanoscience 6

      Pages: 2550-2558

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic Structure and Magnetic Anisotropy in Iron Chains from a First-Principles Study2009

    • Author(s)
      M.Tsujikawa
    • Journal Title

      Journal of Computational and Theoretical Nanoscience 6

      Pages: 2597-2602

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Magnetic Anisotropy in Small Clusters FePt, Fe_2Pt, and FePt_2 : from a First-Principles Study2009

    • Author(s)
      T.Oda
    • Journal Title

      Journal of Computational and Theoretical Nanoscience 6

      Pages: 2603-2607

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic structure and magnetic anisotropy of a constrained Fe chain in electric field2009

    • Author(s)
      M. Tsujikawa
    • Journal Title

      J. Phys. : Condens. Matter 21

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Abrupt rotation the Rashba spin to the direction perpendicular to the surface2009

    • Author(s)
      K. Sakaioto
    • Journal Title

      Phys. Rev. Lett. 102

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 第一原理計算による表面磁気異方性計算2008

    • Author(s)
      小田竜樹
    • Journal Title

      表面科学 29

      Pages: 637-641

    • NAID

      10024328566

    • Related Report
      2008 Annual Research Report
  • [Presentation] Toward a Computer Modeling in Magnetic Anisotropy and its Electric-Field-Control for Nano-Structures2011

    • Author(s)
      T.Oda
    • Organizer
      International Symposium on Computational Science 2011(15-17th February 2011)
    • Place of Presentation
      Kanazawa University, Kanazawa Ishikawa
    • Year and Date
      2011-02-16
    • Related Report
      2010 Final Research Report
  • [Presentation] Electric Field Effects of Magnetic Anisotropy in MgO/Pt/Fe/Pt(001): a Density Functional Study"2010

    • Author(s)
      Masahito Tsujikawa
    • Organizer
      55th Annual Conference on Magnetism and Magn etic Materials (MMM2010)
    • Place of Presentation
      Atlanta(USA)
    • Year and Date
      2010-11-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures2010

    • Author(s)
      T.Oda
    • Organizer
      The 13th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN13), (November 1-3th 2010)
    • Place of Presentation
      POSCO International Center (PIC),POSTECH, Pohang Korea
    • Year and Date
      2010-11-03
    • Related Report
      2010 Final Research Report
  • [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures2010

    • Author(s)
      Tatsuki Oda
    • Organizer
      The 13th Asian Workshop on First-Principles Electronic Structure Calculations (Asian13)
    • Place of Presentation
      Pohang(Korea) 招待講演
    • Year and Date
      2010-11-03
    • Related Report
      2010 Annual Research Report
  • [Presentation] Toward a Computer Modeling in Magnetic Anisotropy and its Electric-Field-Control for Nano-Structures2010

    • Author(s)
      T.Oda
    • Organizer
      European Material Research Science (E-MRS) 2010 Fall Meeting, (September 13-17th 2010)
    • Place of Presentation
      Central Campus of Warsaw University of Technology, Warsaw, Poland
    • Year and Date
      2010-09-14
    • Related Report
      2010 Final Research Report
  • [Presentation] Toward a Computer Modeling in Magnetic Anisotropy and its Electric-Fi eld-Control for Nano-Structures2010

    • Author(s)
      Tatsuki Oda
    • Organizer
      European Material Research Science (E-MRS)2010 Fall Meeting
    • Place of Presentation
      Warsaw(Poland) 招待講演
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] Electric-field-effect on magnetic anisotropy in the thin films of FeCo-alloy2010

    • Author(s)
      Tatsuki Oda
    • Organizer
      European Material Research Science (E-MRS) 2010 Fall Meeting
    • Place of Presentation
      Warsaw(Poland)
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] Electric-Field Effect on the Magnetic Anisotropy of the Ferromagnetic/Dielectric Films : A First-Principles Study2010

    • Author(s)
      T.Oda
    • Organizer
      International Symposium on Advanced Magnetic Materials and Applications (ISAMMA) (July 12-16th 2010)
    • Place of Presentation
      Sendai International Center (room Tachibana), Sendai Miyagi
    • Year and Date
      2010-07-15
    • Related Report
      2010 Final Research Report
  • [Presentation] Electric-Field Effect on the Magnetic Anisotropy of the Ferromagnetic/Dielectric Films A First-Principles Study2010

    • Author(s)
      Tatsuki Oda
    • Organizer
      International Symposium on Advanced Magnetic Materials and Applications (ISAMMA2010)
    • Place of Presentation
      Sendai International Center (Sendai) 招待講演
    • Year and Date
      2010-07-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] Electric-Field Effect on Magnetic Anisotropy in Thin Films A First-Prin ciples Study2010

    • Author(s)
      Masahito Tsujikawa
    • Organizer
      International Symposium on Advanced Magnetic Materials and Applications (ISAMMA2010)
    • Place of Presentation
      Sendai International Center (Sendai)
    • Year and Date
      2010-07-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures2010

    • Author(s)
      小田竜樹
    • Organizer
      1st International Workshop on Computational Design and Evaluation of Spintronics Materials
    • Place of Presentation
      Osaka University (Osaka)
    • Year and Date
      2010-03-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures of Fe-Pt system2010

    • Author(s)
      T.Oda
    • Organizer
      6th RIEC (Research Institute of Electrical Communication) International Workshop on Spintronics(5, 6th February 2010)
    • Place of Presentation
      RIEC Conference Room, Laboratory for Nanoelectronics and Spintronics, Sendai Miyagi
    • Year and Date
      2010-02-06
    • Related Report
      2010 Final Research Report
  • [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures of Fe-Pt system2010

    • Author(s)
      小田竜樹
    • Organizer
      6th RIEC International Workshop on Spintronics
    • Place of Presentation
      Tohoku University (Miyagi)
    • Year and Date
      2010-02-06
    • Related Report
      2009 Annual Research Report
  • [Presentation] Noncollinear Magnetism on Nanoscale Structures2009

    • Author(s)
      小田竜樹
    • Organizer
      2nd International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University (Osaka)
    • Year and Date
      2009-11-25
    • Related Report
      2009 Annual Research Report
  • [Presentation] Magnetic anisotropy and its finite electric field effect in the nano-structures of Fe-Pt system2009

    • Author(s)
      T.Oda
    • Organizer
      International Symposium on Computational Science (ISCS2009)
    • Place of Presentation
      Sanur Paradise Hotel Indonesia
    • Year and Date
      2009-10-28
    • Related Report
      2010 Final Research Report
  • [Presentation] Magnetic anisotropy and its finite electric field effect in the nano-structures of Fe-Pt system2009

    • Author(s)
      小田竜樹
    • Organizer
      International Symposium on Computational Science (ISCS2009)
    • Place of Presentation
      Bali (Indonesia)
    • Year and Date
      2009-10-28
    • Related Report
      2009 Annual Research Report
  • [Presentation] MgO被覆された垂直磁化薄膜における磁気異方性の電界効果に関する第一原理計算2009

    • Author(s)
      小田竜樹
    • Organizer
      日本物理学会2009年秋季大会
    • Place of Presentation
      熊本大学黒髪キャンパス (熊本県)
    • Year and Date
      2009-09-25
    • Related Report
      2009 Annual Research Report
  • [Presentation] Spin-splitting band dispersions of the heavy elements on Si (111)-(1×1) surface2009

    • Author(s)
      Atsushi Araki
    • Organizer
      International Conference on Magnetism 2009
    • Place of Presentation
      Karlsruhe (Germany)
    • Year and Date
      2009-07-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] Magnetic anisotropy and its finite electric field effect in the nano-structures of Fe-Pt system2009

    • Author(s)
      T.Oda, Masahito Tsujikawa
    • Organizer
      International Conference on Magnetism 2009 (ICM2009)
    • Place of Presentation
      Congress Center, Karlsruhe (Friedrich Weinbrenner Hall) Germany
    • Year and Date
      2009-07-28
    • Related Report
      2010 Final Research Report
  • [Presentation] Magnetic anisotropy and its finite electric field effect in the nano-structures of Fe-Pt system2009

    • Author(s)
      小田竜樹
    • Organizer
      International Conference on Magnetism 2009
    • Place of Presentation
      Karlsruhe (Germany)
    • Year and Date
      2009-07-28
    • Related Report
      2009 Annual Research Report
  • [Presentation] 鉄白金表面磁気異方性の電場効果2009

    • Author(s)
      辻川雅人
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教学院池袋キャンパス
    • Year and Date
      2009-03-30
    • Related Report
      2008 Annual Research Report
  • [Presentation] Tl/Si(111)-1×1表面電子構造とC3対称性スピン分裂2009

    • Author(s)
      小田竜樹
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教学院池袋キャンパス
    • Year and Date
      2009-03-30
    • Related Report
      2008 Annual Research Report
  • [Presentation] 鉄白金クラスターの電子状態および磁気異方性の第一原理計算2008

    • Author(s)
      横尾康弘
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学上田キャンパス
    • Year and Date
      2008-09-22
    • Related Report
      2008 Annual Research Report
  • [Presentation] 白金微斜面上鉄鎖の電子状態と磁気異方性2008

    • Author(s)
      辻川雅人
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学上田キャンパス
    • Year and Date
      2008-09-20
    • Related Report
      2008 Annual Research Report
  • [Presentation] Electronic structure of an iron chain in electric field2008

    • Author(s)
      Masahito Tsujikawa
    • Organizer
      International Conference on Quantum Simulators and Design 2008
    • Place of Presentation
      National Museum of Emerging Science and Innovati on (Miraikan) Tokyo
    • Year and Date
      2008-06-02
    • Related Report
      2008 Annual Research Report
  • [Remarks] 報道関連情報

    • URL

      http://cphys.s.kanazawa-u.ac.jp/~oda-web/index.html

    • Related Report
      2010 Final Research Report
  • [Remarks] 科学新聞(2009年3月13日4面)「スピントロニクスに技術革新 半導体表面の電子スピン-千葉大、金沢大、広島大の研究チーム-突然直立する現象観測」

    • Related Report
      2010 Final Research Report
  • [Remarks] 北陸放送(MRO)NEWS RUNNER放送(2009年3月4日 18時22分から23分 約1分30秒間)

    • Related Report
      2010 Final Research Report
  • [Remarks] 北國新聞(2009年3月4日社会327面)「電子立つ世界初、半導体表面で発見金大・小田准教授ら観測次世代型へ加速」

    • Related Report
      2010 Final Research Report
  • [Remarks] 日刊工業新聞(2009年3月4日28面)「電子スピン、垂直起立 千葉大など「コマ回し」現象観測」

    • Related Report
      2010 Final Research Report
  • [Remarks] ホームページ

    • Related Report
      2010 Final Research Report
  • [Remarks]

    • URL

      http://cphys.s.kanazawa-u.ac.jp/oda-web/contents/oda/oda-lab.html

    • Related Report
      2010 Annual Research Report

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Published: 2008-04-01   Modified: 2016-04-21  

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