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Prediction of the phonon-related physical phenomena based on the first-principles many-body perturbation theory in the QSGW method

Research Project

Project/Area Number 17K05499
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Condensed matter physics I
Research InstitutionTottori University

Principal Investigator

KOTANI Takao  鳥取大学, 工学研究科, 教授 (60283826)

Co-Investigator(Kenkyū-buntansha) 榊原 寛史  鳥取大学, 工学研究科, 助教 (20734354)
Project Period (FY) 2017-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywordsフォノン / 誘電関数 / スピン波 / モデル化手法 / QSGW法 / 分極関数 / スピンゆらぎ / 短縮平面波基底 / 2次元磁性 / ESM法 / 第一原理計算 / 手法開発 / フォノン物性 / GW近似 / 電子格子相互作用
Outline of Final Research Achievements

Mobility is one of the important factor to determine the quality of semiconductors. Our original plan is to develop a new method to calculate such quantities base on our own quasiparticle self-consistent GW method. Thus the method should become more reliable than available methods now. However we found a problem of the original plan when we are developing the method. Thus we try to use numerical computation techniques developed for the method in other thesis. Along this line, we have developed a new method to calculate spin fluctuation. This should be very useful to give fundamental quantities to perform atomistic magnetic simulations.

Academic Significance and Societal Importance of the Research Achievements

当初計画のとおりには進まなかった。しかしながら、計算フォノン計算とQSGW法を組み合せる際の問題点は明らかになり、将来的にこの方向での手法開発に再度チャレンジするときに役に立つ成果であると考えている。研究後半では、この際に開発した誘電関数計算の手法を転用して構築したスピンゆらぎ計算法や高速化したQSGW法、モデルハミルトニアン構成法を用いて成果を出した。とくに高解像度のスピンゆらぎ計算が可能となったがこれはマグノニクスの基礎をなすものであり将来性が期待される。またモデルハミルトニアン構成法はNi系超伝導体の理論解明に役立った。

Report

(5 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (11 results)

All 2020 2019 2018 Other

All Int'l Joint Research (1 results) Journal Article (6 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 6 results) Presentation (3 results) (of which Invited: 1 results) Remarks (1 results)

  • [Int'l Joint Research] Ames Lab (iowa)(米国)

    • Related Report
      2019 Research-status Report
  • [Journal Article] Model Construction and a Possibility of Cupratelike Pairing in a New d9 Nickelate Superconductor (Nd,Sr)NiO22020

    • Author(s)
      Sakakibara Hirofumi、Usui Hidetomo、Suzuki Katsuhiro、Kotani Takao、Aoki Hideo、Kuroki Kazuhiko
    • Journal Title

      Physical Review Letters

      Volume: 125 Issue: 7 Pages: 077003-077003

    • DOI

      10.1103/physrevlett.125.077003

    • NAID

      120006895831

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic Structure and Spin-wave Dispersion of Cu2MnAl, Ni2MnSn, and Pd2MnSn Based on Quasi-particle Self-consistent GW Calculations2020

    • Author(s)
      Okumura Haruki、Sato Kazunori、Suzuki Katsuhiro、Kotani Takao
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 89 Issue: 3 Pages: 034704-034704

    • DOI

      10.7566/jpsj.89.034704

    • NAID

      210000158027

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method2020

    • Author(s)
      Sakakibara Hirofumi、Kotani Takao、Obata Masao、Oda Tatsuki
    • Journal Title

      Physical Review B

      Volume: 101 Issue: 20 Pages: 1-8

    • DOI

      10.1103/physrevb.101.205120

    • NAID

      120006848513

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials2020

    • Author(s)
      Y. Lee, Takao Kotani, Liqin Ke
    • Journal Title

      Physical Review B (rapid)

      Volume: -

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles2019

    • Author(s)
      Sakakibara Hirofumi、Kotani Takao
    • Journal Title

      Physical Review B

      Volume: 99 Issue: 19 Pages: 1-7

    • DOI

      10.1103/physrevb.99.195141

    • NAID

      120006724715

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Spin-wave dispersion of 3d ferromagnets based on quasiparticle self-consistent GW calculations2019

    • Author(s)
      Okumura H.、Sato K.、Kotani T.
    • Journal Title

      Physical Review B

      Volume: 100 Issue: 5 Pages: 1-11

    • DOI

      10.1103/physrevb.100.054419

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Presentation] 信頼性の高い独立粒子近似を与えるQSGW法とモデル化手法2020

    • Author(s)
      小谷岳生
    • Organizer
      物性研究所短期研究会 「量子多体計算と第一原理計算の新展開」
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] ブリルアンゾーンでの周期性をみたす短縮平面波基底2020

    • Author(s)
      小谷岳生、榊原寛史
    • Organizer
      日本物理学会2020秋季大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 電関数法を用いたフォノンの第一原理計算法2018

    • Author(s)
      小谷岳生
    • Organizer
      日本物理学会 2018年秋季大会
    • Related Report
      2018 Research-status Report
  • [Remarks] Ames Laboratory's Ke Liqn earns DOE Award

    • URL

      https://www.eurekalert.org/pub_releases/2018-06/dl-alk062118.php

    • Related Report
      2019 Research-status Report

URL: 

Published: 2017-04-28   Modified: 2022-01-27  

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