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Ab initio materials desigin of multipolonics

Research Project

Project/Area Number 21H04437
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Review Section Medium-sized Section 13:Condensed matter physics and related fields
Research InstitutionThe University of Tokyo

Principal Investigator

Arita Ryotaro  東京大学, 先端科学技術研究センター, 教授 (80332592)

Co-Investigator(Kenkyū-buntansha) 鈴木 通人  東北大学, 金属材料研究所, 准教授 (10596547)
袖山 慶太郎  国立研究開発法人物質・材料研究機構, 統合型材料開発・情報基盤部門, グループリーダー (40386610)
是常 隆  東北大学, 理学研究科, 教授 (90391953)
Project Period (FY) 2021-04-05 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥42,510,000 (Direct Cost: ¥32,700,000、Indirect Cost: ¥9,810,000)
Fiscal Year 2023: ¥10,140,000 (Direct Cost: ¥7,800,000、Indirect Cost: ¥2,340,000)
Fiscal Year 2022: ¥14,300,000 (Direct Cost: ¥11,000,000、Indirect Cost: ¥3,300,000)
Fiscal Year 2021: ¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Keywords第一原理計算 / 磁気構造予測 / 機能磁性体探索 / 異常ホール効果 / 異常ネルンスト効果 / スピン結晶群 / トンネル磁気効果 / ハイスループット計算 / 異常ホール高価 / 反強磁性体 / 物質設計 / トンネル磁気抵抗
Outline of Research at the Start

クラスター多極子理論をハイスループット計算と組み合わせ、社会に革新をもたらす機能反強磁性体の探索・設計を行う。さらに探し出された機能磁性体についてデバイスへの応用を視野にいれた詳細な計算を行い、エレクトロニクス、スピントロニクスに続くマルチポロニクスの確立を目指す。
探索対象物質の磁気構造がわかっていない場合がほとんどであるため、結晶構造の情報だけを使って磁気構造を予測することから始める。磁気構造が定まったものから輸送係数などの応答関数の計算を自動実行し、マルチポロニクス材料候補となる物質について低電流による高速スピン反転や高速磁壁運動などの可能性を視野にいれた計算を行う。

Outline of Final Research Achievements

We applied cluster multipole theory to predict the magnetic structure of antiferromagnetic materials and combined it with first-principles high-throughput calculations to explore and design functional antiferromagnetic materials. Actual synthesis was performed on three compounds of iron, manganese, and cobalt, and it was confirmed that they indeed exhibit anomalous transverse conductivity. In addition, theoretical studies on switching of magnetic order by electric current and tunneling magnetoresistance in antiferromagnetic materials were conducted. Furthermore, by focusing on spin space groups that exclude the constraints imposed by spin-orbit interaction, we developed a method to identify properties driven by non-trivial magnetic structures conveniently.

Academic Significance and Societal Importance of the Research Achievements

磁気転移を起こすことが知られている物質は数多くあるものの、磁気構造まで明らかになっている物質は限られている。実験的にも磁気構造の決定は難しい問題であるし、理論的にも与えられた結晶構造に対して、どのような磁気構造が実現するかを予言するには膨大な計算コストがかかる。本研究では効率的な磁気構造予測の方法を開発し、第一原理ハイスループット計算と組み合わせることで異常横伝導を示す反強磁性体の探索に成功した。この取り組みは今後社会に変革をもたらす磁性体の設計につながる重要な一歩となることが期待される。

Report

(5 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Comments on the Screening Results   Annual Research Report
  • Research Products

    (30 results)

All 2024 2023 2022 2021 Other

All Int'l Joint Research (1 results) Journal Article (15 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 14 results,  Open Access: 3 results) Presentation (14 results) (of which Int'l Joint Research: 8 results,  Invited: 9 results)

  • [Int'l Joint Research] ミュンヘン大学(ドイツ)

    • Related Report
      2022 Annual Research Report
  • [Journal Article] Symmetry analysis with spin crystallographic groups: Disentangling effects free of spin-orbit coupling in emergent electromagnetism2024

    • Author(s)
      Watanabe Hikaru、Shinohara Kohei、Nomoto Takuya、Togo Atsushi、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 9 Pages: 1-25

    • DOI

      10.1103/physrevb.109.094438

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-throughput calculations of antiferromagnets hosting anomalous transport phenomena2024

    • Author(s)
      Nomoto Takuya、Minami Susumu、Yanagi Yuki、Suzuki Michi-To、Koretsune Takashi、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 9 Pages: 094435-094435

    • DOI

      10.1103/physrevb.109.094435

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Bulk photovoltaic effect in antiferromagnet: Role of collective spin dynamics2024

    • Author(s)
      Iguchi Junta、Watanabe Hikaru、Murakami Yuta、Nomoto Takuya、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 6 Pages: 1-17

    • DOI

      10.1103/physrevb.109.064407

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Algorithm for spin symmetry operation search2024

    • Author(s)
      Shinohara Kohei、Togo Atsushi、Watanabe Hikaru、Nomoto Takuya、Tanaka Isao、Arita Ryotaro
    • Journal Title

      Acta Crystallographica Section A Foundations and Advances

      Volume: 80 Issue: 1 Pages: 94-103

    • DOI

      10.1107/s2053273323009257

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Emergent zero-field anomalous Hall effect in a reconstructed rutile antiferromagnetic metal2023

    • Author(s)
      Wang Meng、Tanaka Katsuhiro、Sakai Shiro、Wang Ziqian、Deng Ke、Lyu Yingjie、Li Cong、Tian Di、Shen Shengchun、Ogawa Naoki、Kanazawa Naoya、Yu Pu、Arita Ryotaro、Kagawa Fumitaka
    • Journal Title

      Nature Communications

      Volume: 14 Issue: 1 Pages: 8240-8240

    • DOI

      10.1038/s41467-023-43962-0

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Local density of states as a probe for tunneling magnetoresistance effect: Application to ferrimagnetic tunnel junctions2023

    • Author(s)
      Tanaka Katsuhiro、Nomoto Takuya、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 107 Issue: 21 Pages: 214442-214442

    • DOI

      10.1103/physrevb.107.214442

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Magnetic interactions in intercalated transition metal dichalcogenides:2023

    • Author(s)
      Hatanaka Tatsuto、Nomoto Takuya、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 107 Issue: 18 Pages: 184429-184429

    • DOI

      10.1103/physrevb.107.184429

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio exploration of short-pitch skyrmion materials: Role of orbital frustration2023

    • Author(s)
      Nomoto Takuya、Arita Ryotaro
    • Journal Title

      Journal of Applied Physics

      Volume: 133 Issue: 15

    • DOI

      10.1063/5.0141628

    • Related Report
      2023 Annual Research Report
  • [Journal Article] Spontaneous topological Hall effect induced by non-coplanar antiferromagnetic order in intercalated van der Waals materials2023

    • Author(s)
      H. Takagi, R. Takagi, S. Minami, T. Nomoto, K. Ohishi, M.-T. Suzuki, Y. Yanagi, M. Hirayama, N. D. Khanh, K. Karube, H. Saito, D. Hashizume, R. Kiyanagi, Y. Tokura, R. Arita, T. Nakajima, S. Seki
    • Journal Title

      Nature Physics

      Volume: Advance online publications Issue: 7 Pages: 961-968

    • DOI

      10.1038/s41567-023-02017-3

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Generation of modulated magnetic structures based on cluster multipole expansion: Application to α-Mn and CoM3S62023

    • Author(s)
      Yanagi Yuki、Kusunose Hiroaki、Nomoto Takuya、Arita Ryotaro、Suzuki Michi-To
    • Journal Title

      Physical Review B

      Volume: 107 Issue: 1 Pages: 014407-014407

    • DOI

      10.1103/physrevb.107.014407

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Octupole-driven magnetoresistance in an antiferromagnetic tunnel junction2023

    • Author(s)
      Chen Xianzhe、Higo Tomoya、Tanaka Katsuhiro、Nomoto Takuya、Tsai Hanshen、Idzuchi Hiroshi、Shiga Masanobu、Sakamoto Shoya、Ando Ryoya、Kosaki Hidetoshi、Matsuo Takumi、Nishio-Hamane Daisuke、Arita Ryotaro、Miwa Shinji、Nakatsuji Satoru
    • Journal Title

      Nature

      Volume: 613 Issue: 7944 Pages: 490-495

    • DOI

      10.1038/s41586-022-05463-w

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Perpendicular full switching of chiral antiferromagnetic order by current2022

    • Author(s)
      Higo Tomoya、Kondou Kouta、Nomoto Takuya、Shiga Masanobu、Sakamoto Shoya、Chen Xianzhe、Nishio-Hamane Daisuke、Arita Ryotaro、Otani Yoshichika、Miwa Shinji、Nakatsuji Satoru
    • Journal Title

      Nature

      Volume: 607 Issue: 7919 Pages: 474-479

    • DOI

      10.1038/s41586-022-04864-1

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition metal alloys2022

    • Author(s)
      Ito Naohiro、Nomoto Takuya、Kobayashi Koji、Mankovsky Sergiy、Nomura Kentaro、Arita Ryotaro、Ebert Hubert、Koretsune Takashi
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 12 Pages: 125136-125136

    • DOI

      10.1103/physrevb.105.125136

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles2022

    • Author(s)
      Huebsch M-T、Nomura Y、Sakai S、Arita R
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 34 Issue: 19 Pages: 194003-194003

    • DOI

      10.1088/1361-648x/ac513c

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Skyrmion-size dependence of the topological Hall effect: A real-space calculation2021

    • Author(s)
      Matsui Akira、Nomoto Takuya、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 104 Issue: 17 Pages: 174432-174432

    • DOI

      10.1103/physrevb.104.174432

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Presentation] High-throughput material search for functional antiferromagnets2023

    • Author(s)
      R. Arita
    • Organizer
      QUAST (Forschergruppe 5249) colloquium
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Disentangling spin-orbit-free effects in emergent electromagnetism: Symmetry analysis with spin crystallography groups2023

    • Author(s)
      R. Arita
    • Organizer
      The Asia-Pacific workshop on strongly correlated systems
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Magnetic structure prediction and its application to high-throughput search for functional magnets2023

    • Author(s)
      R. Arita
    • Organizer
      CCP2023 - 34th IUPAP Conference on Computational Physics
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Exploration of short-pitch skyrmion materials based on first-principles modeling2023

    • Author(s)
      R. Arita
    • Organizer
      International Conference on Strongly Correlated Electron Systems 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab initio magnetic structure prediction for topological magnets2023

    • Author(s)
      R. Arita
    • Organizer
      APS March Meeting 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent advances in DFT calculations of topological magnetic materials2022

    • Author(s)
      R. Arita
    • Organizer
      Topology in Magnetic Materials
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab initio meterial search for functional antiferromagnets based on cluster multipole theory2022

    • Author(s)
      R. Arita
    • Organizer
      RIKEN-Tsinghua-Kavli One-day Workshop on Condensed Matter Physics
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Cluster multipole theory for functional antiferromagnets2022

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Symposium on Frontier of Materials Science
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 反強磁性スキルミオン相における輸送現象の数値計算を用いた研究2021

    • Author(s)
      松井彬, 野本拓也, 有田亮太郎
    • Organizer
      日本物理学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 層間挿入された遷移金属ダイカルコゲナイドの第一原理計算2021

    • Author(s)
      畑中樹人, 野本拓也, 有田亮太郎
    • Organizer
      日本物理学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Wannier関数を用いたCPA計算の実装2021

    • Author(s)
      伊東直洋, 野本拓也, 小林浩二, Sergiy Mankovsky, 野村健太郎, 有田亮太郎, Hubert Ebert, 是常隆
    • Organizer
      日本物理学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 異常ホール反強磁性体CoM3S6(M=Nb,Ta)の偏極中性子散乱による磁気構造解析2021

    • Author(s)
      高木寛貴, 高木里奈, 齋藤開, Nguyen Duy Khanh, 大石一城, 鬼柳亮嗣, 野本拓也, 見波将, 鈴木通人, 柳有起, 平山元昭, 軽部皓介, 橋爪大輔, 十倉好紀, 有田亮太郎, 中島多朗, 関真一郎
    • Organizer
      日本物理学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] キラルな反強磁性体CoTa3S6における巨大な異常ホール効果2021

    • Author(s)
      高木寛貴, 高木里奈, 中島多郎, 齋藤開, 野本拓也, 見波将, 鈴木通人, 柳有起, 平山元昭, カーン・ドゥイ・ヌイェン, 軽部皓介, 橋爪大輔, 十倉好紀, 有田亮太郎, 関真一郎
    • Organizer
      日本物理学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 機能反強磁性体に対するクラスター多極子理論2021

    • Author(s)
      有田亮太郎
    • Organizer
      応用電子物性分科会
    • Related Report
      2021 Annual Research Report
    • Invited

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

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