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First-principles study of physical phenomena induced by spin-orbit interaction

Research Project

Project/Area Number 24540420
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

MIYAKE TAKASHI  国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 主任研究員 (30332638)

Project Period (FY) 2012-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2012: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Keywords第一原理計算 / スピン軌道相互作用 / 密度汎関数理論 / 密度汎関数法
Outline of Final Research Achievements

We have developed first-principles calculation methods to analyze physical phenomena originating from spin-orbit interaction. A new formula for the magnetocrystalline anisotropy energy of magnetic materials using orbital angular momentum matrix (2x2 matrix resolved by spin index) has been proposed, and is applied to L10 alloys. Electronic structures of trigonal tellurium and selenium are also studied. These crystals have no inversion symmetry. It is found that a Weyl semimetal phase appears under pressure. The spin texture is hedgehog-like around the H point and the number of spin rotations varies on the kx-ky plane.

Report

(5 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (14 results)

All 2016 2015 2014 2013 Other

All Journal Article (3 results) (of which Peer Reviewed: 3 results,  Acknowledgement Compliant: 1 results) Presentation (11 results) (of which Int'l Joint Research: 1 results,  Invited: 1 results)

  • [Journal Article] Weyl node and spin texture in trigonal tellurium and selenium2015

    • Author(s)
      Motoaki Hirayama, Ryo Okugawa, Shoji Ishibashi, Shuichi Murakami and Takashi Miyake
    • Journal Title

      Phys. Rev. Lett.

      Volume: 114 Issue: 20 Pages: 206401-206401

    • DOI

      10.1103/physrevlett.114.206401

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Dirac Point in Trigonal tellurium and selenium2015

    • Author(s)
      Motoaki Hirayama, Ryo Okugawa, Shoji Ishibashi, Shuichi Murakami and T. Miyake
    • Journal Title

      JPS Conf. Proc.

      Volume: 5

    • DOI

      10.7566/jpscp.5.011024

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix2014

    • Author(s)
      Taichi Kosugi, Takashi Miyake, and Shoji Ishibashi
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 83 Issue: 4 Pages: 044707-044707

    • DOI

      10.7566/jpsj.83.044707

    • NAID

      210000133046

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Symmetry-based Search for Topological Weyl Nodes and Nodal-lines in Realistic Materials2016

    • Author(s)
      Motoaki Hirayama, Shuichi Murakami, Ryo Okugawa, Shoji Ishibashi and Takashi Miyake
    • Organizer
      American Physical Society (APS) March meeting
    • Place of Presentation
      Baltimore Convention Center, Baltimore, アメリカ
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Weyl Nodes in Trigonal Tellurium and Selenium2015

    • Author(s)
      Motoaki Hirayama, Ryo Okugawa, Shoji Ishibashi, Shuichi Murakami and Takashi Miyake,
    • Organizer
      APS March meeting 2015
    • Place of Presentation
      San Antonio, Texas (USA)
    • Year and Date
      2015-03-04 – 2015-03-24
    • Related Report
      2014 Research-status Report
  • [Presentation] Ab initio Study of Weyl Node in Tellurium and Selenium2015

    • Author(s)
      Motoaki Hirayama, Ryo Okugawa, Shoji Ishibashi, Shuichi Murakami and Takashi Miyake
    • Organizer
      International Workshop on New Frontier of Numerical Methods for Many-Body Correlations ― Methodologies and Algorithms for Fermion Many-Body Problems
    • Place of Presentation
      東京大学(東京都)
    • Year and Date
      2015-02-18 – 2015-02-21
    • Related Report
      2014 Research-status Report
  • [Presentation] Topological Effects in Tellurium and Selenium2014

    • Author(s)
      Motoaki Hirayama, Ryo Okugawa, Shoji Ishibashi, Shuichi Murakami, and Takashi Miyake
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD2014)
    • Place of Presentation
      東京大学(東京都)
    • Year and Date
      2014-12-01
    • Related Report
      2014 Research-status Report
  • [Presentation] Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix2014

    • Author(s)
      Taichi Kosugi, Takashi Miyake, and Shoji Ishibashi
    • Organizer
      The 15th IUMRS-International Asia Conference (UMRS-ICA2014)
    • Place of Presentation
      福岡大学(福岡)
    • Year and Date
      2014-08-26
    • Related Report
      2014 Research-status Report
  • [Presentation] Weyl Node in Trigonal Tellurium and Selenium2014

    • Author(s)
      Motoaki Hirayama, Ryo Okugawa, Shoji Ishibashi, Shuichi Murakami, and Takashi Miyake
    • Organizer
      Computational Science Workshop 2014
    • Place of Presentation
      つくば国際会議場(茨城県)
    • Year and Date
      2014-08-21
    • Related Report
      2014 Research-status Report
  • [Presentation] L10型合金の磁気異方性の第一原理計算2013

    • Author(s)
      小杉太一、三宅隆、石橋章司
    • Organizer
      日本物理学会 第68回年次大会
    • Place of Presentation
      広島大学
    • Related Report
      2012 Research-status Report
  • [Presentation] 平面波基底+PAW法による相対論的第一原理電子状態計算の実装とL10型合金の結晶磁気異方性の計算2013

    • Author(s)
      小杉太一、三宅隆、石橋章司
    • Organizer
      計算物性物理学の新展開
    • Place of Presentation
      東京大学物性研究所
    • Related Report
      2012 Research-status Report
  • [Presentation] QMASを用いた先進事例紹介:スピン軌道相互作用の実装と応用2013

    • Author(s)
      三宅隆
    • Organizer
      OpenMX-QMAS-TOMBOセミナー
    • Place of Presentation
      産業技術総合研究所関西センター
    • Related Report
      2012 Research-status Report
    • Invited
  • [Presentation] 圧力下のセレン,テルルにおけるディラック分散に対するスピン軌道相互作用の効果

    • Author(s)
      平山元昭,石橋章司,三宅隆
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学
    • Related Report
      2013 Research-status Report
  • [Presentation] Spin-Orbit Effect on Dirac Cone in Selenium and Tellurium under Pressure

    • Author(s)
      Motoaki Hirayama, Shoji Ishibashi and Takashi Miyake
    • Organizer
      American Physical Society (APS) March meeting
    • Place of Presentation
      Colorado Convention Center, Denver, USA
    • Related Report
      2013 Research-status Report

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Published: 2013-05-31   Modified: 2019-07-29  

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