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Development and application of ab initio methods to calculate superconducting transition temperature

Research Project

Project/Area Number 23340095
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Condensed matter physics II
Research InstitutionThe University of Tokyo

Principal Investigator

ARITA Ryotaro  東京大学, 工学(系)研究科(研究院), 准教授 (80332592)

Co-Investigator(Kenkyū-buntansha) NAKAMURA Kazuma  九州工業大学, 工学系研究科, 准教授 (60525236)
IKEDA Hiroaki  京都大学, 理学系研究科, 助教 (90311737)
KORETSUNE Takashi  東京工業大学, 理工学研究科, 助教 (90391953)
Project Period (FY) 2011-11-18 – 2014-03-31
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2013: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2012: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords高温超伝導 / 第一原理計算 / 転移温度 / ダウンフォールディング / 超伝導密度汎関数理論 / ダウンフォーフディング / 強相関電子系 / 計算物理 / 超伝導材料•素子 / 物性理論 / 分子性固体
Research Abstract

We developed methods to calculate superconducting transition temperatures from first principles. As for the approach combining density functional theory and many-body methods, we formulated schemes taking account of the spin-orbit coupling and the electron-phonon coupling. For superconducting density functional theory, we developed a scheme for the plasmon mechanism. We applied these methods to iron-based superconductors, layered nitrides, heavy fermion systems, carbon-based superconductors, and elemental lithium under high pressures.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (34 results)

All 2014 2013 2012 2011

All Journal Article (12 results) (of which Peer Reviewed: 12 results) Presentation (22 results) (of which Invited: 9 results)

  • [Journal Article] Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors2014

    • Author(s)
      Y. Nomura, K. Nakamura and R. Arita
    • Journal Title

      Phys. Rev. Lett.

      Volume: 112 Issue: 2

    • DOI

      10.1103/physrevlett.112.027002

    • NAID

      110009756827

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article]2013

    • Author(s)
      Hideyuki Miyahara, Ryotaro Arita and Hiroaki Ikeda
    • Journal Title

      Phys. Rev. B

      Volume: 87 Issue: 4

    • DOI

      10.1103/physrevb.87.045113

    • Year and Date
      2013-01-14
    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nonempirical study of superconductivity in alkali-doped fullerides based on density functional theory for superconductor s2013

    • Author(s)
      R. Akashi and R. Arita
    • Journal Title

      Phys. Rev. B

      Volume: 88 Issue: 5

    • DOI

      10.1103/physrevb.88.054510

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of density functional theory for plasmon-assisted superconducting state: Application to Lithium under high p ressures2013

    • Author(s)
      R. Akashi and R. Arita
    • Journal Title

      Phys. Rev. Lett.

      Volume: 111 Issue: 5

    • DOI

      10.1103/physrevlett.111.057006

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Density functional theory for superconductors with particle-hole asymmetric electronic structure2013

    • Author(s)
      R. Akashi and R. Arita
    • Journal Title

      Phys. Rev. B

      Volume: 88 Issue: 1

    • DOI

      10.1103/physrevb.88.014514

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Superconductivity assisted by interlayer pair hopping in multilayered cuprates2013

    • Author(s)
      K. Nishiguchi, K. Kuroki, R. Arita, T. Oka and H. Aoki
    • Journal Title

      Phys. Rev. B

      Volume: 88 Issue: 1

    • DOI

      10.1103/physrevb.88.014509

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantum dynamical screening of the local magnetic moment in Fe-based superconductors2012

    • Author(s)
      A. Toschi, R. Arita, P. Hansmann, G. Sangiovanni, and K. Held
    • Journal Title

      Phys. Rev. B

      Volume: 86 Issue: 6

    • DOI

      10.1103/physrevb.86.064411

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effective on-site interaction for dynamical mean-field theory2012

    • Author(s)
      Yusuke Nomura, Merzuk Kaltak, Kazuma Nakamura, Ciro Taranto, Shiro Sakai, Alessandro Toschi, Ryotaro Arita, Karsten Held, Genre Kresse, Masatoshi
    • Journal Title

      Physical Review B

      Volume: 86 Issue: 8 Pages: 85117-85117

    • DOI

      10.1103/physrevb.86.085117

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-temperature superconductivity in layered nitrides β-LixMNCl (M = Ti, Zr, Hf): Insights from density functional theory for superconductors2012

    • Author(s)
      Ryosuke Akashi, Kazuma Nakamura, Ryotaro Arita, and Masatoshi Imada
    • Journal Title

      Phys. Rev. B

      Volume: 86 Issue: 5 Pages: 54513-54513

    • DOI

      10.1103/physrevb.86.054513

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multiorbital analysis of the effects of uniaxial and hydrostatic pressureon Tc in the single-layered cuprate superconductors2012

    • Author(s)
      H. Sakakibara, K. Suzuki, H. Usui, K- Kuroki, R. Arita, Douglas J. Scalapino, H. Aoki
    • Journal Title

      Physical Review B

      Volume: 86 Issue: 13

    • DOI

      10.1103/physrevb.86.134520

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2IrO4 and Ba2IrO42012

    • Author(s)
      R. Arita, J. Kunes, A.V. Kozhevnikov, A.G. Eguiluz, M. Imada
    • Journal Title

      Phys. Rev. Lett.

      Volume: 108 Issue: 8 Pages: 86403-86403

    • DOI

      10.1103/physrevlett.108.086403

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initioderivation of electronic low-energy models for C_<60>and aromatic compounds2012

    • Author(s)
      Yusuke Nomura, Kazuia NaKamura, Ryotaro Arita
    • Journal Title

      Physical Review B

      Volume: 85 Issue: 15

    • DOI

      10.1103/physrevb.85.155452

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] First-principles study of the Mott transition and superconductivity in A_3C_<60>2014

    • Author(s)
      R. Arita
    • Organizer
      RIKEN-APW joint workshop "Highlights in condensed matter physics"
    • Place of Presentation
      Wako, Saitama, RIKEN
    • Related Report
      2013 Final Research Report
  • [Presentation] First-principles study of the Mott transition and superconductivity in A3C602014

    • Author(s)
      R. Arita
    • Organizer
      RIKEN-APW joint workshop "Highlights in condensed matter physics"
    • Place of Presentation
      Wako, Saitama, RIKEN
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Superconducting density functional theory for doped band insulators2013

    • Author(s)
      R. Arita
    • Organizer
      FIRST-QS2C workshop on emergent phenomena of correlated materials
    • Place of Presentation
      Tokyo, Shinagawa Intercity Hall
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] Development of density functional theory for unconventional superconductors2013

    • Author(s)
      R. Arita
    • Organizer
      Digital Design of Materials
    • Place of Presentation
      Boston, USA
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors2013

    • Author(s)
      R. Arita
    • Organizer
      Recent developments in Fe-based high-temperature superconductors
    • Place of Presentation
      New York, USA
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] Deveopment of density functional theory for plasmon assisted superconductivity2013

    • Author(s)
      R. Arita
    • Organizer
      The international conference on strongly correlated electron systems
    • Place of Presentation
      Tokyo, Univ. Tokyo
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] Density functional theory for plasmon-assisted superconductors, QS2C Theory Forum2013

    • Author(s)
      R. Arita
    • Organizer
      International Symposium on Strongly Correlated Quantum Science
    • Place of Presentation
      Tokyo, Univ. Tokyo
    • Related Report
      2013 Final Research Report
  • [Presentation] Density functional theory for plasmon-assisted superconductors2013

    • Author(s)
      Ryotaro Arita
    • Organizer
      QS2C Theory Forum: International Symposium on Strongly Correlated Quantum Science
    • Place of Presentation
      東京 東京大学
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 電子格子相互作用項を含む低エネルギー模型の第一原理導出2013

    • Author(s)
      野村悠祐,中村和磨,有田亮太郎
    • Organizer
      日本物理学会
    • Place of Presentation
      東広島市 広島大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] 動的電子遮蔽効果を考慮した超伝導密度汎関数理論2013

    • Author(s)
      明石遼介,中村和磨,有田亮太郎
    • Organizer
      日本物理学会
    • Place of Presentation
      東広島市 広島大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] 超伝導密度汎関数理論によるフラーレン超伝導体の転移温度計算2013

    • Author(s)
      明石遼介,有田亮太郎
    • Organizer
      日本物理学会
    • Place of Presentation
      東広島市 広島大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] SCDFT study of high Tc nitride superconductors2012

    • Author(s)
      R. Arita
    • Organizer
      25th International Symposium on Superconductivity
    • Place of Presentation
      Tokyo, Funabori Tower Hall
    • Related Report
      2013 Final Research Report
  • [Presentation] Density functional theory for superconductors and its application to layered nitride superconductors2012

    • Author(s)
      R. Arita
    • Organizer
      Innovations in strongly correlated electronic systems : School and Workshop
    • Place of Presentation
      Italy, Trieste
    • Related Report
      2013 Final Research Report
  • [Presentation] LDA+DMFT study on the interplay between spin-orbit interaction and Coulomb correlation in Sr_2IrO_4 and Ba_2IrO_42012

    • Author(s)
      R. Arita
    • Organizer
      International workshop on Dynamical Mean-Field Approach for Strongly Correlated Materials
    • Place of Presentation
      Germany, Dresden
    • Related Report
      2013 Final Research Report
  • [Presentation] SCDFT study of high Tc nitride superconductors2012

    • Author(s)
      Ryotaro Arita
    • Organizer
      25th International Symposium on Superconductivity
    • Place of Presentation
      東京 タワーホール船堀
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Density functional theory for superconductors and its application to layered nitride superconductors2012

    • Author(s)
      Ryotaro Arita
    • Organizer
      Innovations in strongly correlated electronic systems: School and Workshop
    • Place of Presentation
      Italy, Trieste
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] High-temperature superconductivity in layered nitrides: insights from density functional theory for superconductors2012

    • Author(s)
      Ryotaro Arita
    • Organizer
      ISSP-CMSI international symposium on material simulation in petaflops era
    • Place of Presentation
      柏市、物性研究所
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] LDA+DMFT study on the interplay between spin-orbit interaction and Coulomb correlation in Sr2IrO4 and Ba2IrO42012

    • Author(s)
      Ryotaro Arita
    • Organizer
      International workshop on Dynamical Mean-Field Approach for Strongly Correlated Materials
    • Place of Presentation
      Germany, Dresden
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] LDA+DMFT study on dynamical screening of the local magnetic moment in LaFeAsO2012

    • Author(s)
      Ryotaro Arita
    • Organizer
      2012 Villa Conference on iron-based superconductors
    • Place of Presentation
      USA, Florida
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 電子・ホール非対称系のための超伝導密度汎関数理論2012

    • Author(s)
      明石遼介,中村和磨,有田亮太郎
    • Organizer
      日本物理学会
    • Place of Presentation
      横浜市 横浜国立大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2IrO4 and Ba2IrO42012

    • Author(s)
      Ryotaro Arita
    • Organizer
      RIKEN-APW-joint workshop Recent trends in condensed matter physics
    • Place of Presentation
      和光市理化学研究所
    • Related Report
      2011 Annual Research Report
    • Invited
  • [Presentation] Mechanism of high Tc superconductivity in layered nitride superconductors: Insights from DFT for superconductors2011

    • Author(s)
      Ryotaro Arita
    • Organizer
      Novel Quantum States in Condensed Matter 2011
    • Place of Presentation
      京都市京都大学
    • Related Report
      2011 Annual Research Report
    • Invited

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Published: 2013-05-15   Modified: 2020-05-15  

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