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Search and creation of flat band compounds by first principles calculation

Research Project

Project/Area Number 19K03731
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 13030:Magnetism, superconductivity and strongly correlated systems-related
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

Hase Izumi  国立研究開発法人産業技術総合研究所, エレクトロニクス・製造領域, 主任研究員 (00357774)

Co-Investigator(Kenkyū-buntansha) 柳澤 孝  国立研究開発法人産業技術総合研究所, エレクトロニクス・製造領域, 招聘研究員 (90344217)
東 陽一  国立研究開発法人産業技術総合研究所, エレクトロニクス・製造領域, 研究員 (70801059)
Project Period (FY) 2019-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2022: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2021: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2020: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2019: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywordsフラットバンド / 強磁性 / パイロクロア酸化物 / パイロクロア格子 / トポロジカル絶縁体 / ワイル点 / スピン軌道結合 / セルフドーピング / トポロジー / 第一原理計算 / 超伝導
Outline of Research at the Start

フラットバンド模型は魅力的な理論模型で、強磁性、超伝導、量子ホール効果などの面白い物性が出ることが予言されています。本研究では代表者が発見した指導原理を用いて、フラットバンドを近似的に有する化合物の候補をまず選び出します。その候補物質についての第一原理計算を行い、実際にフラットバンドが近似的に出現するかどうかを確かめます。有望な化合物についてはさらなる理論解析を進め、さらに結晶合成を行います。結晶合成に成功したら光電子分光などの物性測定を行い、理論にフィードバックをかけます。このサイクルを回すことで効率的なフラットバンド化合物の探索を行います。

Outline of Final Research Achievements

In pyrochlore compounds, we have established a design guideline for materials that have a flat band (FB) at the top of the valence band. Based on the guideline, it was shown by first-principles calculation that about 10 kinds of compounds have FB. It was theoretically derived that these compounds exhibit ferromagnetism with appropriate doping. We also show that the sign of the effective spin-orbit interaction changes for each material, so that the topological properties can be tuned.
Furthermore, we proposed a material Pb2Sb2O7 consisting of two FBs. In this material, part of the electrons move to the second FB, causing spontaneous hole doping (self-doping). As a result, it was shown by calculation that FB ferromagnetism is realized without element substitution.

Academic Significance and Societal Importance of the Research Achievements

フラットバンド(FB)を持つ模型では完全強磁性、超伝導、分数量子ホール効果などの特異な物性が出現すると期待されており、現実の物質でこの模型に近い電子状態を実現することは重要な課題であった。我々は上記の研究により、一連のパイロクロア酸化物においてこのような電子状態が実現していることを示した。特異な物性の典型例として、磁性元素を含まない、FB由来の強磁性状態が出現することを示した。この研究成果はFB物質の学理を追求する一助となるるとともに、応用的にもFB物質がスピントロニクスや量子計算などの新しいプラットフォームとなる可能性を示したところに意義があると考える。

Report

(5 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (40 results)

All 2023 2022 2021 2020 2019 Other

All Journal Article (17 results) (of which Peer Reviewed: 17 results,  Open Access: 7 results) Presentation (21 results) (of which Int'l Joint Research: 8 results,  Invited: 1 results) Book (1 results) Remarks (1 results)

  • [Journal Article] Flat band ferromagnetism in Pb2Sb2O7 via a self-doped mechanism2023

    • Author(s)
      Hase I.、Higashi Y.、Eisaki H.、Kawashima K.
    • Journal Title

      Scientific Reports

      Volume: 13 Issue: 1 Pages: 4743-4743

    • DOI

      10.1038/s41598-023-31917-w

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Direct observation of the electronic structure of the layered phosphide superconductor ZrP2-xSex2022

    • Author(s)
      Ino A.、Kubo T.、Ishizaka S.、Takita H.、Mansuer W.、Shimada K.、Ueda S.、Kit? H.、Hase I.、Ishida S.、Oka K.、Fujihisa H.、Gotoh Y.、Yoshida Y.、Iyo A.、Ogino H.、Eisaki H.、Kawashima K.、Yanagi Y.
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 19 Pages: 195111-195111

    • DOI

      10.1103/physrevb.105.195111

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-pressure synthesis and superconductivity of the novel laves phase BaIr22022

    • Author(s)
      Koshinuma Terunari、Ninomiya Hiroki、Hase Izumi、Fujihisa Hiroshi、Gotoh Yoshito、Kawashima Kenji、Ishida Shigeyuki、Yoshida Yoshiyuki、Eisaki Hiroshi、Nishio Taichiro、Iyo Akira
    • Journal Title

      Intermetallics

      Volume: 148 Pages: 107643-107643

    • DOI

      10.1016/j.intermet.2022.107643

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Evidence for Dirac nodal-line fermions in a phosphorous square-net superconductor2022

    • Author(s)
      S. Ishizaka, A. Ino, T. Kono, Y. Miyai, S. Kumar, K. Shimada, H. Kit_, I. Hase, S. Ishida, K. Oka, H. Fujihisa, Y. Gotoh, Y. Yoshida, A. Iyo, H. Ogino, H. Eisaki, K. Kawashima, Y. Yanagi, and A. Kimura
    • Journal Title

      Phys. Rev. B

      Volume: 105 Issue: 12 Pages: 1-6

    • DOI

      10.1103/physrevb.105.l121103

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Characteristic Electronic Structure of SnO Film Showing High Hole Mobility2022

    • Author(s)
      Minohara Makoto、Hase Izumi、Aiura Yoshihiro
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 13 Issue: 5 Pages: 1165-1171

    • DOI

      10.1021/acs.jpclett.1c04182

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electronic Structure of Novel Superconductor (Ca1-xSr x)Pd3P2021

    • Author(s)
      Hase I、Yanagisawa T、Iyo A、Fujihisa H、Gotoh Y、Eisaki H、Kawashima K
    • Journal Title

      Journal of Physics: Conference Series

      Volume: 1975 Issue: 1 Pages: 012004-012004

    • DOI

      10.1088/1742-6596/1975/1/012004

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Bipolar Semiconducting Properties in α-SnWO4 Based on the Characteristic Defect Structure2021

    • Author(s)
      Minohara Makoto、Dobashi Yuka、Kikuchi Naoto、Samizo Akane、Tsukuda Kouhei、Nishio Keishi、Mibu Ko、Kumigashira Hiroshi、Hase Izumi、Yoshida Yoshiyuki、Aiura Yoshihiro
    • Journal Title

      Inorganic Chemistry

      Volume: 60 Issue: 11 Pages: 8035-8041

    • DOI

      10.1021/acs.inorgchem.1c00530

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Superconductivity of centrosymmetric and non-centrosymmetric phases in antiperovskite (Ca,Sr)Pd3P2021

    • Author(s)
      Iyo Akira、Hase Izumi、Fujihisa Hiroshi、Gotoh Yoshito、Takeshita Nao、Ishida Shigeyuki、Ninomiya Hiroki、Yoshida Yoshiyuki、Eisaki Hiroshi、Hirose Hishiro T.、Terashima Taichi、Kawashima Kenji
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 882 Pages: 160733-160733

    • DOI

      10.1016/j.jallcom.2021.160733

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Antiperovskite Superconductor LaPd3P with Noncentrosymmetric Cubic Structure2021

    • Author(s)
      Iyo Akira、Hase Izumi、Fujihisa Hiroshi、Gotoh Yoshito、Ishida Shigeyuki、Ninomiya Hiroki、Yoshida Yoshiyuki、Eisaki Hiroshi、Hirose Hishiro T.、Terashima Taichi、Kawashima Kenji
    • Journal Title

      Inorganic Chemistry

      Volume: 60 Issue: 23 Pages: 18017-18023

    • DOI

      10.1021/acs.inorgchem.1c02604

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electronic Structure of Novel Superconductor doped-ZrPSe2020

    • Author(s)
      Hase I、Yanagisawa T、Kito H.、Iwakiri K.、Nishio T.、Fujihisa H、Gotoh Y、Eisaki H、Kawashima K
    • Journal Title

      Journal of Physics: Conference Series

      Volume: 1590 Issue: 1 Pages: 012008-012008

    • DOI

      10.1088/1742-6596/1590/1/012008

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Possible Three-Dimensional Topological Insulator in Pyrochlore Oxides2020

    • Author(s)
      Hase Izumi、Yanagisawa Takashi
    • Journal Title

      Symmetry

      Volume: 12 Issue: 7 Pages: 1076-1076

    • DOI

      10.3390/sym12071076

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Experimental and Computational Determination of Optimal Boron Content in Layered Superconductor Sc20C8?xBxC202020

    • Author(s)
      Ninomiya Hiroki、Koshinuma Terunari、Nishio Taichiro、Fujihisa Hiroshi、Kawashima Kenji、Hase Izumi、Ishida Shigeyuki、Ogino Hiraku、Iyo Akira、Yoshida Yoshiyuki、Gotoh Yoshito、Eisaki Hiroshi
    • Journal Title

      Inorganic Chemistry

      Volume: 59 Issue: 19 Pages: 14290-14295

    • DOI

      10.1021/acs.inorgchem.0c02090

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Flat-Band in Pyrochlore Oxides: A First-Principles Study2019

    • Author(s)
      I. Hase, T. Yanagisawa, K. Kawashima
    • Journal Title

      Nanomaterials

      Volume: 9 Issue: 6 Pages: 876-9

    • DOI

      10.3390/nano9060876

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Superconductivity in a Scandium Borocarbide with a Layered Crystal Structure2019

    • Author(s)
      Ninomiya Hiroki、Oka Kunihiko、Hase Izumi、Kawashima Kenji、Fujihisa Hiroshi、Gotoh Yoshito、Ishida Shigeyuki、Ogino Hiraku、Iyo Akira、Yoshida Yoshiyuki、Eisaki Hiroshi
    • Journal Title

      Inorganic Chemistry

      Volume: 58 Issue: 22 Pages: 15629-15636

    • DOI

      10.1021/acs.inorgchem.9b02709

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Superconductivity induced by Mg deficiency in noncentrosymmetric phosphide Mg2Rh3P2019

    • Author(s)
      Iyo Akira、Hase Izumi、Fujihisa Hiroshi、Gotoh Yoshito、Takeshita Nao、Ishida Shigeyuki、Ninomiya Hiroki、Yoshida Yoshiyuki、Eisaki Hiroshi、Kawashima Kenji
    • Journal Title

      Physical Review Materials

      Volume: 3 Issue: 12 Pages: 124802-124802

    • DOI

      10.1103/physrevmaterials.3.124802

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Fractional Skyrmion and Absence of Low-lying Andreev Bound States in a Micro Fractional-flux Quantum Vortex2019

    • Author(s)
      Takashi Yanagisawa, Yoichi Higashi, Izumi Hase
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 88 Issue: 10 Pages: 104704-6

    • DOI

      10.7566/jpsj.88.104704

    • NAID

      40022034152

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic Structure of Novel Non-centrosymmetric Superconductor Mg2Rh3P2019

    • Author(s)
      I. Hase, T. Yanagisawa, A. Iyo, H. Fujihisa, Y. Goto, H. Eisaki, K. Kawashima
    • Journal Title

      Journal of Physics Conference Series

      Volume: 1293 Issue: 1 Pages: 012028-5

    • DOI

      10.1088/1742-6596/1293/1/012028

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] 層状ぺロブスカイト酸砒化物の相安定性2023

    • Author(s)
      東陽一、長谷泉、荻野拓、岩佐祐希、内村慶舟、本郷研太、前園涼
    • Organizer
      日本物理学会2023年春季大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Electronic structure of the superconducting ZrP2-xSex with having Dirac nodal lines2022

    • Author(s)
      I. Hase, H. Kito, Y. Higashi, H. Eisaki, K. Kawashima
    • Organizer
      The 15th Asia Pacific Physics Conference (APPC15)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 層状超伝導体ZrP2-xSexの二次元性について2022

    • Author(s)
      長谷泉、鬼頭聖、東陽一、永崎洋、川島健二
    • Organizer
      日本物理学会 2022年秋季大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 新ラーベス相超伝導体BaIr2の高圧合成と超伝導特性2022

    • Author(s)
      越沼 輝成, 二宮 博樹, 伊豫 彰, 長谷 泉, 藤久 裕司, 後藤 義人, 永崎 洋, 石田 茂之, 西尾 太一郎, 川島 健司, 吉田 良行
    • Organizer
      日本物理学会 第77回年次大会
    • Related Report
      2022 Annual Research Report
  • [Presentation] High-pressure synthesis and superconductivity of the novel Laves phase BaIr22022

    • Author(s)
      越沼 輝成、伊豫 彰、二宮 博樹、長谷 泉、藤久 裕司、後藤 義人、川島 健司、石田 茂之、吉田 良行、永崎 洋、西尾太一郎
    • Organizer
      29th International Conference on Low Temperature Physics
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] s1/s2パイロクロア酸化物におけるフラットバンドとワイル点2022

    • Author(s)
      長谷 泉、東 陽一
    • Organizer
      日本物理学会第77回年次大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 新ラーベス相超伝導体BaIr2の高圧合成と超伝導特性2022

    • Author(s)
      越沼 輝成、二宮 博樹、伊豫 彰、長谷 泉、藤久 裕司、後藤 義人、永崎 洋、石田 茂之、西尾 太一郎、川島 健司、吉田 良行
    • Organizer
      日本物理学会 第77回年次大会
    • Related Report
      2021 Research-status Report
  • [Presentation] Quasi-Flat-Band in s1/s2 Pyrochlore Oxides and the Effect of Spin-Orbit Interaction2021

    • Author(s)
      長谷 泉、東 陽一、柳澤 孝
    • Organizer
      International Conference in Strongly Correlated Electrons systems (SCES2020)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Bulk-Combinatorial Method for Exploring New Superconductors and its Mathematical Aspect2021

    • Author(s)
      長谷 泉、伊豫 彰、東 陽一、柳澤 孝、川島 健司
    • Organizer
      34th International Symposium on Superconductivity (ISS2021)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] パイロクロア酸化物におけるフラットバンドとスピン軌道相互作用の影響2021

    • Author(s)
      長谷 泉、東 陽一
    • Organizer
      日本物理学会 2021年秋季大会
    • Related Report
      2021 Research-status Report
  • [Presentation] Bipolar semiconducting properties in a-SnWO4 based on the characteristic defect structure2021

    • Author(s)
      簔原 誠人、土橋 優香、菊地 直人、三溝 朱音、佃 康平、西尾 圭史、壬生 攻、組頭 広志、長谷 泉、吉田 良行、相浦 義弘
    • Organizer
      The Twelfth International Conference on the Science and Technology for Advanced Ceramics (STAC12)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] アンチペロブスカイトリン化物CaPd3Pに誘起される構造相転移と超伝導2021

    • Author(s)
      伊豫 彰、藤久 裕司、後藤 義人、長谷 泉、竹下 直、石田 茂之、二宮 博樹、吉田 良行、永崎 洋、川島 健司、T. Terashima、H. T. Hirose
    • Organizer
      日本物理学会2021年秋季大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 層状超伝導体(Zr1-yYy)P1.25Se0.75の電子状態 22020

    • Author(s)
      長谷 泉、柳澤 孝、鬼頭 聖、岩切康祐、西尾太一郎、藤久 裕司、後藤 義人、永崎 洋、川島 健司
    • Organizer
      日本物理学会 2020年秋季大会
    • Related Report
      2020 Research-status Report
  • [Presentation] Electronic Structure of Novel Superconductor (Ca1-xSrx)Pd3P2020

    • Author(s)
      長谷 泉、柳澤 孝、伊豫 彰、藤久 裕司、後藤 義人、永崎 洋、川島 健司
    • Organizer
      33rd International Symposium on Superconductivity (ISS2020)
    • Related Report
      2020 Research-status Report
    • Int'l Joint Research
  • [Presentation] 新超伝導物質(Ca,Sr)Pd_3_Pの構造相転移と電子状態2020

    • Author(s)
      長谷 泉、柳澤 孝、伊豫 彰、藤久 裕司、後藤 義人、永崎 洋、川島 健司
    • Organizer
      日本物理学会第76回年次大会
    • Related Report
      2020 Research-status Report
  • [Presentation] Flat-Band in Pyrochlore Oxides: A First-Principles Study2019

    • Author(s)
      長谷泉
    • Organizer
      Collaborative Conference on Materials Research (CCMR) 2019
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] パイロクロア酸化物 A2B2O7 (A=Sn,Pb,Tl; B=Nb,Ta) における擬フラットバント2019

    • Author(s)
      長谷泉、柳澤 孝、川島 健司
    • Organizer
      日本物理学会 2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] Electronic Structure of Novel Superconductor doped-ZrPSe2019

    • Author(s)
      長谷 泉、柳澤 孝、鬼頭 聖、岩切康祐、西尾太一郎、藤久 裕司、後藤 義人、永崎 洋、川島 健司
    • Organizer
      32nd International Symposium of Superconductivity (ISS2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Superconductivity in a New Iron Arsenide LaFe2As22019

    • Author(s)
      伊豫 彰、長谷 泉、石田 茂之、後藤 義人、藤久 裕司、永崎 洋、吉田 良行、川島 健司
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Research-status Report
  • [Presentation] 空間的に一様な二次元ラシュバ超伝導の面内臨界磁場2019

    • Author(s)
      東 陽一、柳澤 孝、長谷 泉
    • Organizer
      日本物理学会 2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] 分数量子渦糸における異常準粒子励起と非整数トポロジカル数2019

    • Author(s)
      柳澤 孝、東 陽一、長谷 泉
    • Organizer
      日本物理学会 2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Book] マテリアルズ・インフォマティクス開発事例最前線2021

    • Author(s)
      伊藤聡ほか
    • Total Pages
      322
    • Publisher
      NTS
    • ISBN
      9784860437084
    • Related Report
      2020 Research-status Report
  • [Remarks] 磁性元素を含まない磁性体を予測

    • URL

      https://www.aist.go.jp/aist_j/press_release/pr2018/pr20180508/pr20180508.html

    • Related Report
      2019 Research-status Report

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Published: 2019-04-18   Modified: 2024-01-30  

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