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不規則性を考慮した第一原理電子状態計算によるマルテンサイト変態に関する研究

Research Project

Project/Area Number 23760624
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical properties of metals
Research InstitutionOsaka University

Principal Investigator

小倉 昌子  大阪大学, 理学(系)研究科(研究院), 助教 (30397640)

Project Period (FY) 2011 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords構造・機能性材料 / 磁性 / 計算物理 / 格子欠陥
Research Abstract

マルテンサイト変態の背後にある機構、特に系の不均一性や非化学量論組成の与える影響および構造安定性と磁性との関係の解明に向けて、不規則性を考慮した高精度第一原理電子状態計算を行った。本年度は前年度に引き続き、ホイスラー合金系(Ni2MnSn、Ni2MnGaなど)の磁性の評価とスピントロニクス/スピンカロリトロニクスへの応用に関する研究を行った。ホイスラー合金の磁性は歪みや不純物濃度、不純物のサイトによって大きく変化する。まずホイスラー合金の電子状態を第一原理から計算し、得られるグリーン関数から、ハイゼンベルグモデルにおける有効交換相互作用定数を求める。これで問題がハイゼンベルグモデルにマップされるので、モンテカルロシミュレーション等を用いて有限温度における磁性状態を調べる事ができる。本研究では、歪みや不純物の導入によって有効交換相互作用定数がどのように変化するかに着目した。その起源を探るために交換相互作用定数を角運動量および磁気量子数について分解し、ふるまいを議論した。
Fe系合金の構造安定性については、前年度に引き続きFe-Pt系について体積とc/a比に対するbinding energy surfaceの計算を規則合金・不規則合金・部分不規則合金について行った。プロジェクト中断のためあまり進められなかったが、今後、格子緩和の効果を取り入れた計算との比較、議論に発展させる足がかりを作ることができた。

Report

(3 results)
  • 2013 Annual Research Report
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (16 results)

All 2013 2012 2011

All Journal Article (6 results) (of which Peer Reviewed: 6 results) Presentation (9 results) (of which Invited: 2 results) Book (1 results)

  • [Journal Article] Quaternary Ni-Mn-In-Y Heusler alloys: a way to achieve materials with better magnetocaloric properties?2013

    • Author(s)
      V. V. Sokolovskiy, V. D. Buchelnikov, S. V. Taskaev, V. V. Khovaylo, M. Ogura and P. Entel
    • Journal Title

      Journal of Physics D: Applied Physics

      Volume: 46 Issue: 30 Pages: 305003-305003

    • DOI

      10.1088/0022-3727/46/30/305003

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles calculations of Ymn_22013

    • Author(s)
      S. Iwasaki, T. Fukazawa, M. Ogura and H. Akai
    • Journal Title

      J. Phys. Soc. Jpn Supplement

      Volume: 81 Issue: Suppl.B Pages: SB032-SB032

    • DOI

      10.1143/jpsjs.81sb.sb032

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles KKR-CPA calculation of the magnetic and transport prop- erties of La1-xXxMnO3 (X = Ca, Sr)2012

    • Author(s)
      M. Ogura and H. Akai
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 24 Issue: 45 Pages: 4555011-6

    • DOI

      10.1088/0953-8984/24/45/455501

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Effects of spin-wave excitations in half-metallic materials2012

    • Author(s)
      N. H. Long, M. Ogura and H. Akai
    • Journal Title

      Phys. Rev. B

      Volume: 85 Issue: 22 Pages: 2244371-6

    • DOI

      10.1103/physrevb.85.224437

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles investigation of chemical and structural disorder in magnetic Ni2Mn1+xSn1-x Heusler alloys2012

    • Author(s)
      V. V. Sokolovskiy, V. D. Buchelnikov, M. A. Zagrebin, P. Entel, S. Sahool and M. Ogura
    • Journal Title

      Physical Review B

      Volume: 86 Issue: 13 Pages: 1344181-11

    • DOI

      10.1103/physrevb.86.134418

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Enhancement of Magnetism of Fe by Cr and V2011

    • Author(s)
      M.Ogura, H.Akai, J.Kanamori
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 80 Issue: 10 Pages: 1047111-6

    • DOI

      10.1143/jpsj.80.104711

    • NAID

      40019034070

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Presentation] Towards computational design of permanent magnet materials2013

    • Author(s)
      Masako Ogura
    • Organizer
      Joint Workshop of Interactive Materials Science Cadet Program (IMSC), Osaka University, and S-1 JSPS Core-to-Core Program (A) Advanced Research Networks
    • Place of Presentation
      淡路夢舞台国際会議場
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Cr, V による Fe の磁性の増大2013

    • Author(s)
      小倉昌子、赤井久純、金森順次郎
    • Organizer
      日本金属学会 2013 年春季大会
    • Place of Presentation
      東京理科大学
    • Related Report
      2012 Research-status Report
  • [Presentation] Non-equilibrium Green’s function method in the Korringa–Kohn–Rostoker method2012

    • Author(s)
      M. Ogura and H. Akai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design
    • Place of Presentation
      大阪大学
    • Related Report
      2012 Research-status Report
  • [Presentation] First-principles calculation of transport properties of half-metallic systems2012

    • Author(s)
      M. Ogura, N. H. Long and H. Akai
    • Organizer
      Core-to-Core Groningen Workshop 2012
    • Place of Presentation
      グローニンゲン大学(オランダ)
    • Related Report
      2012 Research-status Report
    • Invited
  • [Presentation] First-principles calculation of the magnetic and transport properties of La1-xCaxMnO32012

    • Author(s)
      M. Ogura and H. Akai
    • Organizer
      The 2nd Osaka University and University of Groningen Collaboration Symposium, Particle- Nuclear and Condensed Matter Physics: New Challenges and Opportunities
    • Place of Presentation
      大阪大学
    • Related Report
      2012 Research-status Report
  • [Presentation] KKR 法による非平衡グリーン関数法の開発2012

    • Author(s)
      小倉昌子、赤井久純
    • Organizer
      日本物理学会 2012 年秋季大会
    • Place of Presentation
      横浜国立大学
    • Related Report
      2012 Research-status Report
  • [Presentation] KKR-CPA calculation of structural transformation in alloy systems2011

    • Author(s)
      Masako Ogura
    • Organizer
      Psi-k Workshop on KKR and Related Greens Function Method(招待講演)
    • Place of Presentation
      Max Planck Institute of Microstructure Physics, Halle, Germany
    • Related Report
      2011 Research-status Report
  • [Presentation] Enhancement of magnetism of Fe by Cr and V2011

    • Author(s)
      Masako Ogura
    • Organizer
      Quantum Simulations and Design
    • Place of Presentation
      Max Planck Institute for the Physics of Complex Systems, Dresden, Germany
    • Related Report
      2011 Research-status Report
  • [Presentation] Enhancement of magnetism of Fe by Cr and V2011

    • Author(s)
      Masako Ogura
    • Organizer
      The 14th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      東京大学
    • Related Report
      2011 Research-status Report
  • [Book] 密度汎関数法の発展2011

    • Author(s)
      赤井久純/白井光雲
    • Publisher
      シュプリンガー・ジャパン
    • Related Report
      2011 Research-status Report

URL: 

Published: 2011-08-05   Modified: 2019-07-29  

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