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

• Project/Area Number: 24540420
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: National 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: ¥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.

Research Products

• [Journal Article] Weyl node and spin texture in trigonal tellurium and selenium (2015)
  • 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
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Dirac Point in Trigonal tellurium and selenium (2015)
  • 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
  • Peer Reviewed
• [Journal Article] Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix (2014)
  • 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
  • Peer Reviewed
• [Presentation] Symmetry-based Search for Topological Weyl Nodes and Nodal-lines in Realistic Materials (2016)
  • 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
  • Int'l Joint Research
• [Presentation] Weyl Nodes in Trigonal Tellurium and Selenium (2015)
  • 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
• [Presentation] Ab initio Study of Weyl Node in Tellurium and Selenium (2015)
  • 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
• [Presentation] Topological Effects in Tellurium and Selenium (2014)
  • 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
• [Presentation] Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix (2014)
  • 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
• [Presentation] Weyl Node in Trigonal Tellurium and Selenium (2014)
  • 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
• [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
• [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
• [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
  • 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
• [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