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

2010 Fiscal Year Final Research Report

• Project/Area Number: 20510102
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Nanomaterials/Nanobioscience
• Research Institution: Kanazawa University
• Principal Investigator: 小田 竜樹 Kanazawa University, 数物科学系, 教授 (30272941)
• Project Period (FY): 2008 – 2010
• 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.

Research Products

• [Journal Article] A Comparative Ab Initio Study on Electric-Field Dependence of Magnetic Anisotropy in MgO/Fe/Pt and MgO/Fe/Au Films (2011)
  • Author(s): Masahito Tsujikawa, Shinya Haraguchi, Tatsuki Oda, Yoshio Miura, Masafumi Shirai
  • Journal Title: J.Appl.Phys. 109 Pages: 07C107(1-3)
  • Peer Reviewed
• [Journal Article] Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(001) surface (2011)
  • Author(s): Shinya Haraguchi, Masahito Tsujikawa, Junpei Gotou, Tatsuki Oda
  • Journal Title: J.Phys.D : Appl.Phys. 44 Pages: 064005(1-8)
  • Peer Reviewed
• [Journal Article] Spin-splitting band dispersions of the heavy elements on Si (111)-(1×1) surface (2010)
  • Author(s): A.Araki, T.Nishijima, M.Tsujikawa, T.Oda
  • Journal Title: J.Phys.: Conf.Ser. 200 Pages: 062001(1-4)
  • Peer Reviewed
• [Journal Article] Magnetic Anisotropy in Small Clusters FePt, Fe_2Pt, and FePt_2 : from a First-Principles Study (2009)
  • Author(s): T.Oda, Y.Yokoo, H.Sakashita, M.Tsujikawa
  • Journal Title: J.Compt.Theor.Nano. 6 Pages: 2603-2607
  • Peer Reviewed
• [Journal Article] Finite electric field effects in the large perpendicular magnetic anisotropy surface Pt/Fe/Pt(001) : a first principles study (2009)
  • Author(s): M.Tsujikawa, T.Oda
  • Journal Title: Phys.Rev.Lett. 102 Pages: 247203(1-4)
  • Peer Reviewed
• [Journal Article] Abrupt rotation of the Rashba spin to the direction perpendicular to the surface (2009)
  • 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 Pages: 096805(1-4)
  • Peer Reviewed
• [Journal Article] Electronic structure and magnetic anisotropy of a constrained Fe chain in electric field (2009)
  • Author(s): M.Tsujikawa, T.Oda
  • Journal Title: J.Phys.: Condens.Matter 21 Pages: 064213(1-6)
  • Peer Reviewed
• [Presentation] Toward a Computer Modeling in Magnetic Anisotropy and its Electric-Field-Control for Nano-Structures (2011)
  • 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
• [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures (2010)
  • 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
• [Presentation] Toward a Computer Modeling in Magnetic Anisotropy and its Electric-Field-Control for Nano-Structures (2010)
  • 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
• [Presentation] Electric-Field Effect on the Magnetic Anisotropy of the Ferromagnetic/Dielectric Films : A First-Principles Study (2010)
  • 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
• [Presentation] Magnetic anisotropy and its electric field effect in the nano-structures of Fe-Pt system (2010)
  • 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
• [Presentation] Magnetic anisotropy and its finite electric field effect in the nano-structures of Fe-Pt system (2009)
  • Author(s): T.Oda
  • Organizer: International Symposium on Computational Science (ISCS2009)
  • Place of Presentation: Sanur Paradise Hotel Indonesia
  • Year and Date: 2009-10-28
• [Presentation] Magnetic anisotropy and its finite electric field effect in the nano-structures of Fe-Pt system (2009)
  • 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
• [Remarks] 報道関連情報
  • URL: http://cphys.s.kanazawa-u.ac.jp/~oda-web/index.html
• [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」
• [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)
• [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」
• [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」
• [Remarks] ホームページ