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Development of superconducting density functional theory and its application

Research Project

Project/Area Number 15H03696
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Condensed matter physics II
Research InstitutionInstitute of Physical and Chemical Research

Principal Investigator

Arita Ryotaro  国立研究開発法人理化学研究所, 創発物性科学研究センター, チームリーダー (80332592)

Co-Investigator(Kenkyū-buntansha) 是常 隆  東北大学, 理学研究科, 准教授 (90391953)
Co-Investigator(Renkei-kenkyūsha) AKASHI Ryosuke  東京大学, 理学(系)研究科(研究院), 助教 (40734356)
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥15,860,000 (Direct Cost: ¥12,200,000、Indirect Cost: ¥3,660,000)
Fiscal Year 2017: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2016: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2015: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000)
Keywords超伝導密度汎関数理論 / 第一原理計算 / 高温超伝導 / トポロジカル超伝導 / 物性理論 / 超伝導 / 高圧下水素化合物 / 高圧下硫化水素
Outline of Final Research Achievements

We have developed (1) an efficient method to calculate the electron-phonon coupling constant which gives rapid convergence with respect to the size of the k-mesh, (2) a method to calculate the effect of the spin-orbit coupling on the electron-phonon coupling, and (3) a method to quantify the instability of odd-parity superconductivity. With these methods, we have studied superconductivity in F-doped LaOBiS2, In-doped topological crystalline insulator SnTe, Cu-doped topological insulator Bi2Se3. We have also developed a first-principles method based on the Migdal-Eliashberg theory considering the effects of zero-point motion, anharmonicity, retardation effect, the vertex correction (going beyond the standard Migdal approximation), and studied high temperature superconductivity in H3S under high pressure.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • Research Products

    (22 results)

All 2017 2016 2015 Other

All Int'l Joint Research (1 results) Journal Article (9 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 9 results,  Acknowledgement Compliant: 7 results,  Open Access: 1 results) Presentation (12 results) (of which Int'l Joint Research: 11 results,  Invited: 12 results)

  • [Int'l Joint Research] ケンブリッジ大学キャペンディッシュ研究所(英国)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Efficient method to calculate the electron-phonon coupling constant and superconducting transition temperature2017

    • Author(s)
      Takashi Koretsune, and Ryotaro Arita
    • Journal Title

      Computer Physics Communications

      Volume: 220 Pages: 239-242

    • DOI

      10.1016/j.cpc.2017.07.011

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Weak phonon-mediated pairing in BiS2 superconductor from first principles2017

    • Author(s)
      Corentin Morice, Ryosuke Akashi, Takashi Koretsune, Siddharth S. Saxena, and Ryotaro Arita
    • Journal Title

      Physical Review B

      Volume: 95 Issue: 18 Pages: 180505-180505

    • DOI

      10.1103/physrevb.95.180505

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Superconductivity on a Quasiperiodic Lattice: Extended-to-Localized Crossover of Cooper Pairs2017

    • Author(s)
      S. Sakai, N. Takemori, A. Koga, and R. Arita
    • Journal Title

      Physical Review B

      Volume: 95 Issue: 2 Pages: 0245091-5

    • DOI

      10.1103/physrevb.95.024509

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors2017

    • Author(s)
      Ryotaro Arita, Takashi Koretsune, Shiro Sakai, Ryosuke Akashi, Yusuke Nomura, Wataru Sano
    • Journal Title

      Advanced Materials

      Volume: 20 Issue: 25 Pages: 16024211-19

    • DOI

      10.1002/adma.201602421

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Possible "Magneli" Phases and Self-Alloying in the Supercoducting Sulfur hydride2016

    • Author(s)
      R. Akashi, W.Sano, R. Arita and S. Tsuneyuki
    • Journal Title

      Phys. Rev. Lett.

      Volume: 117 Issue: 7 Pages: 075503-075503

    • DOI

      10.1103/physrevlett.117.075503

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Exotic s-wave superconductivity in alkali-doped fullerides2016

    • Author(s)
      Y. Nomura, S. Sakai, M. Capone, and R. Arita
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 28 Issue: 15 Pages: 153001-153001

    • DOI

      10.1088/0953-8984/28/15/153001

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Effect of Van Hove singularities on high-Tc superconductivity in H3S2016

    • Author(s)
      W. Sano, T. Koretsune, T. Tadano, R. Akashi, and R. Arita
    • Journal Title

      Physical Review B

      Volume: 93 Issue: 9 Pages: 094525-094525

    • DOI

      10.1103/physrevb.93.094525

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Ab initio downfolding study of the iron-based ladder superconductor BaFe2S32015

    • Author(s)
      Ryotaro Arita, Hiroaki Ikeda, Shiro Sakai, and Michi-To Suzuki
    • Journal Title

      Physical Review B

      Volume: 92 Issue: 5 Pages: 054515-054515

    • DOI

      10.1103/physrevb.92.054515

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] First-principles study of magnetic properties in Fe-ladder compound BaFe2S32015

    • Author(s)
      M.-T. Suzuki, R. Arita, H. Ikeda
    • Journal Title

      Phys. Rev. B

      Volume: 92 Issue: 8 Pages: 085116-085116

    • DOI

      10.1103/physrevb.92.085116

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Superconductivity in topological materials: Insights from superconducting density functional theory2017

    • Author(s)
      Ryotaro Arita
    • Organizer
      CEMS Symposium on Trends in Condensed Matter Physics
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Pairing mechanism of BiS2 superconductor: A first-principles study2017

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Union of Materials Research Societies: The 15th International Conference on Advanced Materials
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-principles study on high-Tc superconductivity in sulfur hydrides under high pressure2016

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Workshop on Superconductivity and Related Functional Materials 2016
    • Place of Presentation
      筑波、物質材料研究機構
    • Year and Date
      2016-12-20
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-principles study on high-Tc superconductivity in sulfur hydrides under high pressure2016

    • Author(s)
      Ryotaro Arita
    • Organizer
      EU-JAPAN Workshop on Computational Materials Design and Realization for Spintronics, Moltronics, Quantronics, Superconductivity and Topotronics
    • Place of Presentation
      Juelich, Germany
    • Year and Date
      2016-09-18
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Fully non-empirical study on superconductivity in sulfur hydrides under high pressures2016

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Conference Superstripes 2016
    • Place of Presentation
      Ischia, Italy
    • Year and Date
      2016-06-23
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Superconductivity in high temperature superconductivity in light element materials2016

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Symposium on New Horizons in Condensed Matter Physics
    • Place of Presentation
      東京、東京大学
    • Year and Date
      2016-06-18
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Non-empirical post-Eliashberg study on high-Tc superconductivity in HS32016

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Workshop SUPERHYDRIDES - Towards Room Temperature Superconductivity: Hydrides and More
    • Place of Presentation
      Rome, Italy
    • Year and Date
      2016-05-09
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Effect of van Hove singularities on high-Tc superconductivity in HS3 under high pressures2016

    • Author(s)
      Ryotaro Arita
    • Organizer
      5th International Conference on Superconductivity and Magnetism 2016
    • Place of Presentation
      Fethiye, Turkey
    • Year and Date
      2016-04-24
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-principles post-Eliashberg study on high Tc superconductivity in H3S2016

    • Author(s)
      Ryotaro Arita
    • Organizer
      Quantum Materials Symposium 2016
    • Place of Presentation
      Muii-do, Seoul, Korea
    • Year and Date
      2016-02-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Frontiers in nonempirical calculation of superconducting Tc2015

    • Author(s)
      Ryotaro Arita
    • Organizer
      日本物理学会
    • Place of Presentation
      関西大学、大阪府吹田市
    • Year and Date
      2015-09-17
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] First-principles study on high Tc superconductivity in sulfur hydrides under high pressure2015

    • Author(s)
      Ryotaro Arita
    • Organizer
      International Conference Superstripes 2015
    • Place of Presentation
      Ischia, Italy
    • Year and Date
      2015-06-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Superconductivity in compressed sulfur hydrides2015

    • Author(s)
      Ryotaro Arita
    • Organizer
      Electronic Structure Approaches & Applications to Quantum Matter
    • Place of Presentation
      Santa Fe, USA
    • Year and Date
      2015-05-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited

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Published: 2015-04-16   Modified: 2022-08-26  

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