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First-principles electronic structure calculation of topologically disordered systems

Research Project

Project/Area Number 23654133
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionOsaka University

Principal Investigator

AKAI Hisazumi  大阪大学, その他部局等, 名誉教授 (70124873)

Co-Investigator(Kenkyū-buntansha) OGURA Masako  大阪大学, 大学院・理学研究科, 助教 (30397640)
Project Period (FY) 2011 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2012: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywordsトポロジカル不規則 / 第一原理電子状態計算 / KKRグリーン関数法 / CPA法 / フォノン励起 / 電子フォノン散乱 / 国際情報交流ドイツ
Research Abstract

Two methods that enable us to calculate the electronic structure of systems with topological disorder from first-principles are developed. One is suitable for systems that have weak topological disorder such as crystals with frozen phonons. The other is for systems with strong topological disorder. Amorphous and liquid metals are the examples of the latter. Using the former, the effects of the electron-phonon scattering on the electrical conductivity are successfully calculated. For the latter various singularities arising in the electron Green’s function have been clarifies and the method to avoid them are investigated.

Report

(3 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Research-status Report
  • Research Products

    (14 results)

All 2013 2012 2011

All Journal Article (4 results) (of which Peer Reviewed: 4 results) Presentation (9 results) (of which Invited: 2 results) Book (1 results)

  • [Journal Article] First-principles KKR-CPA calculation of the magnetic and transport properties of La1-xXxMnO3 (X = Ca, Sr)2012

    • Author(s)
      M. Ogura and H. Akai
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 24 Pages: 1-6

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effects of spin-wave excitation in half-metallic materials2012

    • Author(s)
      N.H. Long, M. Ogura, and H. Akai
    • Journal Title

      Physical Review B

      Volume: 85 Pages: 1-6

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effects of spin-wave excitations in half-metallic materials2012

    • Author(s)
      N. H. Long, M. Ogura and H. Akai
    • Journal Title

      Phys. Rev. B

      Volume: 85 Issue: 22 Pages: 2244371-6

    • DOI

      10.1103/physrevb.85.224437

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Enhancement of Magnetism of Fe By Cr and V2011

    • Author(s)
      M. Ogura, H. Akai, and J. Kanamori
    • Journal Title

      J. Phys. Soc. Jpn

      Volume: 80

    • NAID

      40019034070

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Presentation] 有効媒質近似を用いたトポロジカル不規則系の電子状態計算2013

    • Author(s)
      高成柱, 小倉昌子, 赤井久純
    • Organizer
      日本物理学会 第68回年次大会
    • Place of Presentation
      広島大学
    • Related Report
      2012 Annual Research Report 2012 Final Research Report
  • [Presentation] First-principles calculation of the magnetic and transport properties of La1-xCaxMnO32012

    • Author(s)
      M. Ogura and H. Akai
    • Organizer
      The 2ndOsaka University and University of Groningen Collaboration Symposium
    • Place of Presentation
      大阪
    • Related Report
      2012 Final Research Report
  • [Presentation] First-principles calculation of transport properties of half-metallic systems2012

    • Author(s)
      M. Ogura, N.H. Long, and H. Akai
    • Organizer
      Core-to- Core Groningen Workshop 2012
    • Place of Presentation
      Groningen, The Netherlands
    • Related Report
      2012 Final Research Report
  • [Presentation] First-principles calculation of transport properties of half-metallic system2012

    • Author(s)
      M. Ogura, N. H. Long and H. Akai
    • Organizer
      Core-to-Core Groningen Workshop 2012
    • Place of Presentation
      Groningen
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] FFirst-principles calculation of the magnetic and transport properties of La1-xCaxMnO32012

    • Author(s)
      M. Ogura and H. Akai
    • Organizer
      The 2nd Osaka University and University of Groningen Collaboration Symposium(
    • Place of Presentation
      Osaka
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Total energy calculation within EXX+RPA2011

    • Author(s)
      H. Akai
    • Organizer
      Workshop on KKR and Related Greens Function Methods(招待講演)
    • Place of Presentation
      Halle, Germany
    • Related Report
      2011 Research-status Report
  • [Presentation] A pseudo-SIC implementation in the KKR code and applications2011

    • Author(s)
      H. Akai
    • Organizer
      SIC workshop(招待講演)
    • Place of Presentation
      Chester, England
    • Related Report
      2011 Research-status Report
  • [Presentation] Theories of Hyperfine Interactions2011

    • Author(s)
      H. Akai and M. Ogura
    • Organizer
      International Conference of the Applications of the Moessbauer Effect(招待講演)
    • Place of Presentation
      Kobe, Japan
    • Related Report
      2011 Research-status Report
  • [Presentation] Transport properties of heterostructures2011

    • Author(s)
      H. Akai
    • Organizer
      Quantum Simulations and Design(招待講演)
    • Place of Presentation
      Dresden, Germany
    • Related Report
      2011 Research-status Report
  • [Book] 密度汎関数法の発展 ―マテリアルデザインへの応用―2011

    • Author(s)
      赤井久純、白井光雲他
    • Total Pages
      1371
    • Publisher
      シュプリンガージャパン
    • Related Report
      2011 Research-status Report

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Published: 2011-08-05   Modified: 2019-07-29  

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