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Development of spin density functional method under magnetic/electric field and application to the materials for magnetic device

Research Project

Project/Area Number 21K04864
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 29010:Applied physical properties-related
Research InstitutionKanazawa University

Principal Investigator

Oda Tatsuki  金沢大学, 数物科学系, 教授 (30272941)

Co-Investigator(Kenkyū-buntansha) 小幡 正雄  金沢大学, 数物科学系, 助教 (10803299)
Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2023: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2022: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2021: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Keywords磁気異方性エネルギー / スピン軌道相互作用 / スピントロニクス / ノンコリニアスピン密度汎関数理論 / 準粒子自己無撞着GW法 (QSGW法) / ワイドギャップ半導体 / マルチフェロイクス / 第一原理電子状態計算 / 強磁性形状記憶合金 / 準粒子自己無撞着GW法 / スピン密度汎関数法
Outline of Research at the Start

スピントロニクス素子や磁気素子へ応用する磁性材料には、界面や磁壁で原子サイズの電界・磁界が現れるが、その磁性の記述や予測には、電子運動の相対論的取扱いや高精度な電子相関の導入が必要とされる。本研究では、電界印加だけでなく磁界印加できる手法を導入して、局所的な電気分極・磁気分極・原子変位分極の間に内在する交差相関を解析できる手法を開発する。スピントロニクス分野や強磁性形状記憶合金分野へ応用する。

Outline of Final Research Achievements

In magnetic materials applied to spintronics elements and magnetic elements, which are important in next-generation electronic devices, atomic-sized electric and magnetic fields appear at interfaces and domain walls, but understanding and predicting their magnetism requires the relativistic theory of electron motion. In addition, the introduction of high-precision electron correlation is also required. In this study, we introduced a method that can apply not only an electric field but also a magnetic field to an ab initio calculation method based on a theory that takes relativistic motion into account, and thereby we have developed a method that can analyze inherent interrelationships.

Academic Significance and Societal Importance of the Research Achievements

次世代電子デバイスで最重要となる要件は、超省電力である。これを達成するために、超微細化の達成とスピントロニクス応用の活用である。前者は原子サイズの機構を開発することであり、後者は電子の相対論的機構の中でも、電気入力に対する磁気出力、磁気入力に対する電気出力といった関係(電気磁気効果)を使うことで超低エネルギーにより動作する機構を開発しデバイス(スピントロニクスデバイス)化することが想定される。そのような機構に対する具体的な起源と機構を非経験的に調べる計算手法は、デバイス開発を支援して加速する意義が極めて高い。また電気磁気効果は多くの要素を含み未解明な部分が多く学術的意義も高い。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • Research Products

    (24 results)

All 2023 2022 2021 Other

All Int'l Joint Research (8 results) Journal Article (2 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 2 results,  Open Access: 2 results) Presentation (11 results) (of which Int'l Joint Research: 5 results) Book (1 results) Remarks (2 results)

  • [Int'l Joint Research] Khulna University(バングラデシュ)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] Czech Technical University in Prague(チェコ)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] Sumatera Institute of Technology/Del of Institute Technology(インドネシア)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] チェコ科学アカデミー/カレル大学/チェコ工科大学(チェコ)

    • Related Report
      2022 Research-status Report
  • [Int'l Joint Research] スマトラ工科大学(インドネシア)

    • Related Report
      2022 Research-status Report
  • [Int'l Joint Research] クルナ大学(バングラデシュ)

    • Related Report
      2022 Research-status Report
  • [Int'l Joint Research] チェコ科学アカデミー/カレル大学/チェコ工科大学(チェコ)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] スマトラ工科大学(インドネシア)

    • Related Report
      2021 Research-status Report
  • [Journal Article] Intrinsic instability to martensite phases in ferromagnetic shape memory alloy Ni2MnGa: Quasiparticle self-consistent GW investigation2023

    • Author(s)
      Obata Masao、Kotani Takao、Oda Tatsuki
    • Journal Title

      Physical Review Materials

      Volume: 7 Issue: 2 Pages: 024413-024413

    • DOI

      10.1103/physrevmaterials.7.024413

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys2021

    • Author(s)
      Zeleny Martin、Sedlak Petr、Heczko Oleg、Seiner Hanus、Vertat Petr、Obata Masao、Kotani Takao、Oda Tatsuki、Straka Ladislav
    • Journal Title

      Materials & Design

      Volume: 209 Pages: 109917-109917

    • DOI

      10.1016/j.matdes.2021.109917

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] Parallelization in the code of quasi-particle self-consistent GW and electronic structure in the magnetic shape memory alloy Ni2MnGa2023

    • Author(s)
      Tatsuki Oda, Masao Obata, Ko Hyodo, Jakub Lustinec, Ladislav Kalvoda, Takao Kotani
    • Organizer
      34th IUPAP Conference on Computational Physics (CCP2023, Kobe)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational acceleration of the density functional approach code with using GPU2023

    • Author(s)
      Chandro Pardede, Masao Obata, Rinku Majumder, Tatsuki Oda
    • Organizer
      34th IUPAP Conference on Computational Physics (CCP2023, Kobe)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Migration of the twin boundary in a modulated martensite phase of magnetic shape memory alloy Ni2MnGa2023

    • Author(s)
      Rinku Majumder, Masao Obata, Chandro Pardede, Jakub Lustinec, Ladislav Kalvoda, Tatsuki Oda
    • Organizer
      34th IUPAP Conference on Computational Physics (CCP2023, Kobe)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electronic structures of ferromagnetic shape memory alloy Ni-Mn-Ga by quasiparticle self-consistent GW approach2023

    • Author(s)
      Masao Obata, Jakub Lustinec, Rinku Majumder, Chandro Pardede, Kazuki Muranaka, Takao Kotani, Ladislav Kalvoda, Tatsuki Oda
    • Organizer
      34th IUPAP Conference on Computational Physics (CCP2023, Kobe)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 準粒子自己無撞着GW法による酸化ガリウムの電子構造と誘電特性2023

    • Author(s)
      村中和輝, 兵頭功, パルデデ・チャンドロ, 小幡正雄, 小田竜樹
    • Organizer
      応用物理学会 第70回春季学術講演会
    • Related Report
      2022 Research-status Report
  • [Presentation] Electronic Structures of ferromagnetic Heusler Alloys Ni2MnX (X=Al, Ga, In) and Magnetic shape memory effect2023

    • Author(s)
      Jakub Lustinec, Masao Obata, Ko Hyodo, Takao Kotani, Ladislav Kalvoda, Tatsuki Oda
    • Organizer
      応用物理学会 第70回春季学術講演会
    • Related Report
      2022 Research-status Report
  • [Presentation] 磁気的力定理による有効ラシュバパラメータの見積もり2021

    • Author(s)
      パルデデ-インドラ,吉川 大輝,小幡 正雄,小田 竜樹
    • Organizer
      第82回応用物理学会秋季学術講演会(2021年9月9-13日)(オンライン開催)
    • Related Report
      2021 Research-status Report
  • [Presentation] 磁気形状記憶合金Ni2MnGaの電子局在効果2021

    • Author(s)
      小幡 正雄, 小田竜樹
    • Organizer
      物理学会2021年秋季大会(2021年9月20-23日)(オンライン開催)
    • Related Report
      2021 Research-status Report
  • [Presentation] QSGW計算による強磁性形状記憶合金Ni2MnGaの電子状態2021

    • Author(s)
      小幡 正雄,小谷 岳生,小田 竜樹
    • Organizer
      第82回応用物理学会秋季学術講演会(2021年9月9-13日)(オンライン開催)
    • Related Report
      2021 Research-status Report
  • [Presentation] フェリ磁性スピネルNiCo2O4の自己無撞着準粒子GW計算2021

    • Author(s)
      小幡正雄, 小谷岳生, 小田竜樹
    • Organizer
      物理学会2021年秋季大会(2021年9月20-23日)(オンライン開催)
    • Related Report
      2021 Research-status Report
  • [Presentation] First-principles evaluation on magnetic anisotropy in antiferromagnetic Mn alloys2021

    • Author(s)
      Daichi Takagi, Daiki Yoshikawa, Indra Pardede, Masao Obata, Tatsuki Oda,
    • Organizer
      The 9th International Symposium on Surface Science (ISSS-9) --Toward Sustainable Development--
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Book] スピントロニクスのための計算機ナノマテリアルデザイン2022

    • Author(s)
      吉田 博、小田 竜樹、等
    • Total Pages
      308
    • Publisher
      内田老鶴圃
    • ISBN
      9784753622016
    • Related Report
      2021 Research-status Report
  • [Remarks] ホーム 計算ナノ科学 (金沢大学)

    • URL

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

    • Related Report
      2022 Research-status Report
  • [Remarks] ホーム 計算ナノ科学

    • URL

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

    • Related Report
      2021 Research-status Report

URL: 

Published: 2021-04-28   Modified: 2025-01-30  

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