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2013 Fiscal Year Annual Research Report

第一原理有効模型と相関科学のフロンティア

Planned Research

Project AreaMaterials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
Project/Area Number 22104010
Research InstitutionThe University of Tokyo

Principal Investigator

今田 正俊  東京大学, 工学(系)研究科(研究院), 教授 (70143542)

Co-Investigator(Kenkyū-buntansha) 三宅 隆  独立行政法人産業技術総合研究所, ナノシステム研究部門, 主任研究員 (30332638)
中村 和磨  九州工業大学, 工学(系)研究科(研究院), 准教授 (60525236)
Project Period (FY) 2010-04-01 – 2015-03-31
Keywords第一原理計算 / 強相関電子系 / 有効模型 / 光電子分光 / スピン軌道相互作用 / 鉄系超伝導体 / 有機導体 / 非従来型超伝導
Outline of Annual Research Achievements

密度汎関数法と強相関模型解法の融合により、強相関電子系を第一原理的に扱う標準手法が大きく前進した。この手法を多彩な強相関電子系に適用し、物理の解明に成功してきている。平成25年度はこの手法をさらに発展させて展開し、ネオジウムを含む強磁性体の磁化や磁気異方性を決める機構を解明し、窒素添加の効果について解明した。またスピン軌道相互作用が扱えるように手法を開発した。以下に大きな進展のあった課題を挙げる。
「方法論の開発」(1)スピン軌道相互作用の強い系を扱えるように手法を拡張した。(2) HiLAPW法のコード開発(3)電子格子相互作用系のab initio downfolding法の開発と応用:格子の自由度も考慮にいれたab initio downfoldingの方法(制限密度汎関数摂動論)の開発を行い、鉄系超伝導体とフラーレン超伝導体への適用をおこなった。(4)時間分解光電子分光の理論解析手法の開発:時間分解光電子分光は、ポンププローブ法により、光により励起された電子の緩和の様子を実時間で調べられる手法である。この実験で励起電子の実時間発展プロセスを理論的に調べる手法の開発を行なった。
上記手法を応用して以下の成果を得た。
(1)ネオジウム鉄強磁性体NdFe12, NdFe11TiおよびNdFe11TiNの磁化、磁気異方性の機構解明(2)有機伝導体におけるプラズモン効果の解明(3)プラズモン機構による超伝導機構の第一原理的解明(4)鉄系超伝導体の原子置換効果の解明(5) Bi(111)表面の表面電子状態について第一原理計算に基づき解析を行った。角度分解光電子分光実験により観測されたバルクバンドのギャップ中に現れる強度の弱いRashba型のバンド構造に対して、表面上に二重層成長した三角島構造のエッジに局在した一次元バンドであることを明らかにした。

Current Status of Research Progress
Current Status of Research Progress

1: Research has progressed more than it was originally planned.

Reason

MACE(第一原理強相関電子状態解明法)の適用が広範に進み、鉄系超伝導体の超伝導機構解明のさらなる進展やスピン軌道相互作用の強い物質、特にイリジウム化合物での第一原理的計算によりスピン液体の形成条件が明らかにされ、またイリジウム化合物に生じる磁気相中での磁壁がトポロジカルな性質を示すことを示した。また電子格子相互作用と強い電子相関を持つ系の第一原理的な解明のための手法が進み、実時間光電子分光の解析法の研究も進んだ。強磁性体の磁化、保持力の機構解明も進み始めた。カーボンナノチューブを例に取り、太陽電池の新たな効率的エネルギー変換機構の解明も進んだ。全体に当初の計画以上に進展している。

Strategy for Future Research Activity

高温超伝導機構の解明を進める。
スピン軌道相互作用が生む新たなトポロジカル相の究明を進める。
実時間光電子分解の理論を構築する。
太陽電池の高効率エネルギー変換機構を解明し更なる高効率変換の指針を得る。

  • Research Products

    (42 results)

All 2014 2013

All Journal Article (19 results) (of which Peer Reviewed: 19 results,  Acknowledgement Compliant: 4 results) Presentation (23 results) (of which Invited: 23 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 Pages: 027002 (1-5)

    • DOI

      10.1103/PhysRevLett.112.027002

    • Peer Reviewed
  • [Journal Article] First-principles study of Magnetocrystalline Anisotropy and Magnetization in NdFe12, NdFe11Ti and NdFe11TiN2014

    • Author(s)
      Takashi Miyake, Kiyoyuki Terakura, Yosuke Harashima, Hiori Kino and Shoji Ishibashi
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 83 Pages: 043702(1-4)

    • DOI

      10.7566/JPSJ.83.043702

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix2014

    • Author(s)
      Taichi Kosugi, Takashi Miyake, and Shoji Ishibashi
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 83 Pages: 044707(1-4)

    • DOI

      10.7566/JPSJ.83.044707

    • Peer Reviewed
  • [Journal Article] Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3 , FeSe and FeTe2013

    • Author(s)
      M. Hirayama, T. Miyake and M. Imada
    • Journal Title

      Phys. Rev. B

      Volume: 87 Pages: 195144 (1-22)

    • DOI

      10.1103/PhysRevB.87.195144

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Raman-scattering measurements and theory of the energy-momentum spectrum for underdoped Bi2Sr2CaCuO8+δ superconductors: Evidence of an s-wave structure for the pseudogap2013

    • Author(s)
      Shiro Sakai, Sebastien Blanc, Marcello Civelli, Yann Gallais, Maximilien Cazayous, Marie-Aude Measson, Jinsheng Wen, Zhijun Xu, Genda Gu, Giorgio Sangiovanni, Yukitoshi Motome, Karsten Held, Alain Sacuto, Antoine Georges, and Masatoshi Imada
    • Journal Title

      Phys. Rev. Lett.

      Volume: 111 Pages: 107001 (1-5)

    • DOI

      10.1103/PhysRevLett.111.107001

    • Peer Reviewed
  • [Journal Article] Phase diagram structure of topological Mott transition for zero-gap semiconductors beyond conventional Landau-Ginzburg-Wilson scenario2013

    • Author(s)
      Moyuru Kurita, Youhei Yamaji, and Masatoshi Imada
    • Journal Title

      Phys. Rev. B

      Volume: 88 Pages: 115143 (1-21)

    • DOI

      10.1103/PhysRevB.88.115143

    • Peer Reviewed
  • [Journal Article] Theory of Pseudogap in Underdoped Cuprates2013

    • Author(s)
      M. Imada, S. Sakai, Y. Yamaji and Y. Motome
    • Journal Title

      J. Phys. Conf. Ser.

      Volume: 449 Pages: 012005 (1-10)

    • DOI

      10.1088/1742-6596/449/1/012005

    • Peer Reviewed
  • [Journal Article] Improved Multi-Variable Variational Monte Carlo Method Examined by High-Precision Calculations of One-Dimensional Hubbard Model2013

    • Author(s)
      Ryui Kaneko, Satoshi Morita, Masatoshi Imada
    • Journal Title

      J. Phys. Conf. Ser.

      Volume: 454 Pages: 012046 (1-9)

    • DOI

      10.1088/1742-6596/454/1/012046

    • Peer Reviewed
  • [Journal Article] Quantum Monte Carlo Simulations for Stacked Spin-Ladder Systems Containing Low Concentrations of Nonmagnetic Impurities: Application to the Low-Temperature Broadening of NMR Spectra in SrCu2O32013

    • Author(s)
      Robert Achleitner, Hans Gerd Evertz, Masatoshi Imada, Ralf Gamillscheg, Peter Mohn
    • Journal Title

      Phys. Rev. B

      Volume: 88 Pages: 214422 (1-10)

    • DOI

      10.1103/PhysRevB.88.214422

    • Peer Reviewed
  • [Journal Article] Atomically resolved spectroscopic study of Sr2IrO4: Experiment and theor2013

    • Author(s)
      Qing Li, Guixin Cao, Satoshi Okamoto, Jieyu Yi, Wenzhi Lin, Brian C. Sales, Jiaqiang Yan, Ryotaro Arita, Jan Kunes, Anton V. Kozhevnikov, Adolfo G. Eguiluz, Masatoshi Imada, Zheng Gai, Minghu Pan, David G. Mandrus
    • Journal Title

      Scientific Reports

      Volume: 3 Pages: 3073 (1-7)

    • DOI

      10.1038/srep03073

    • 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 Pages: 054510(1-5)

    • DOI

      10.1103/PhysRevB.88.054510

    • 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 Pages: 057006 (1-5)

    • DOI

      10.1103/PhysRevLett.111.057006

    • 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 Pages: 014514 (1-12)

    • DOI

      10.1103/PhysRevB.88.014514

    • Peer Reviewed
  • [Journal Article] Spin-orbital frustration in molybdenum pyrochlores A2Mo2O72013

    • Author(s)
      H. Shinaoka, Y. Motome, T. Miyake and S. Ishibashi
    • Journal Title

      Phys. Rev. B

      Volume: 88 Pages: 174422(1-7)

    • DOI

      10.1103/PhysRevB.88.174422

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] GW calculation of plasmon excitations in the quasi-one-dimensional organic compound (TMTSF)2PF62013

    • Author(s)
      Kazuma Nakamura, Shiro Sakai, Ryotaro Arita, and Kazuhiko Kuroki
    • Journal Title

      Phys. Rev. B

      Volume: 88 Pages: 125128(1-5)

    • DOI

      10.1103/PhysRevB.88.125128

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Effects of Zn substitution on the electronic structure of BaFe2As2 revealed by angle-resolved photoemission spectroscopy2013

    • Author(s)
      S. Ideta, T. Yoshida, M. Nakajima, W. Malaeb, T. Shimojima, K. Ishizaka, A. Fujimori, H. Kimigashira, K. Ono, K. Kihou, Y. Tomioka, C. H. Lee, A. Iyo, H. Eisaki, T. Ito, and S. Uchida
    • Journal Title

      Phys. Rev. B

      Volume: 87 Pages: 201110R (1-5)

    • DOI

      10.1103/PhysRevB.87.201110

    • Peer Reviewed
  • [Journal Article] Absence of superconductivity in the “hole-doped” Fe pnictide Ba(Fe1-xMnx)2As2: Photoemission and x-ray absorption spectroscopy studies2013

    • Author(s)
      H. Suzuki, T. Yoshida, S. Ideta, G. Shibata, K. Ishigami, T. Kadono, A. Fujimori, M. Hashimoto, D. H. Lu, Z.-X. Shen, K. Ono, E. Sakai, H. Kumigashira, M. Matsuo, and T. Sasagawa,
    • Journal Title

      Phys. Rev. B

      Volume: 88 Pages: 100501R (1-5)

    • DOI

      10.1103/PhysRevB.88.100501

    • Peer Reviewed
  • [Journal Article] Atomic-Layer Alignment Tuning for Giant Perpendicular Magnetocrystalline Anisotropy of 3d Transition-Metal Thin Films2013

    • Author(s)
      K. Hotta, K. Nakamura, T. Akiyama, T. Ito, T. Oguchi, and A. J. Freeman
    • Journal Title

      Phys. Rev. Lett.

      Volume: 110 Pages: 267206(1-5)

    • DOI

      10.1103/PhysRevLett.110.267206

    • Peer Reviewed
  • [Journal Article] Fermiological interpretation of FeTe_{1-x}Se_{x} thin crystal by quantum conductance oscillation2013

    • Author(s)
      H. Okazaki, T. Yamaguchi, T. Watanabe, K. Deguchi, S. Demura, S. J. Denholme, T. Ozaki, Y. Mizuguchi, H. Takeya, T. Oguchi, and Y. Takano
    • Journal Title

      Euro. Phys. Lett.

      Volume: 104 Pages: 37010(1-6)

    • DOI

      10.1209/0295-5075/104/37010

    • Peer Reviewed
  • [Presentation] 第一原理計算に基づいた希土類磁石の電子論2014

    • Author(s)
      三宅 隆
    • Organizer
      金属学会2014年春期講演大会
    • Place of Presentation
      東京工業大学, 東京
    • Year and Date
      2014-03-21 – 2014-03-21
    • Invited
  • [Presentation] スピン・軌道磁気モーメントの評価2014

    • Author(s)
      石橋章司
    • Organizer
      第8回 CMSI産官学連続研究会 「永久磁石研究の最前線:計算科学的アプローチの課題 と展望 」
    • Place of Presentation
      秋葉原, 東京
    • Year and Date
      2014-02-05 – 2014-02-05
    • Invited
  • [Presentation] 低エネルギープラズモン状態のGW解析:有機導体および遷移金属酸化物への応用2014

    • Author(s)
      中村和磨
    • Organizer
      フロンティア物理講演会 in 山形
    • Place of Presentation
      山形大学, 山形
    • Year and Date
      2014-01-30 – 2014-01-30
    • Invited
  • [Presentation] 平面波基底とPAW法を用いた2成分スピノル形式の電子状態計算2014

    • Author(s)
      石橋章司
    • Organizer
      コンピューティクス勉強会
    • Place of Presentation
      東京大学本郷キャンパス, 東京
    • Year and Date
      2014-01-27 – 2014-01-27
    • Invited
  • [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
      Saitama, Japan
    • Year and Date
      2014-01-23 – 2014-01-25
    • Invited
  • [Presentation] 低エネルギープラズマロン状態のGW解析2013

    • Author(s)
      中村和磨
    • Organizer
      第3回 強相関電子系理論の最前線 -若手によるオープン・イノベーション-
    • Place of Presentation
      勝浦観光ホテル, 那智勝浦町, 和歌山
    • Year and Date
      2013-12-16 – 2013-12-18
    • Invited
  • [Presentation] Novel Electronic States in Perovskite Oxides2013

    • Author(s)
      T. Oguchi
    • Organizer
      5th IACS-APCTP International Conference on Novel Oxide Materials and Low Dimensional Systems
    • Place of Presentation
      Indian Institute of Science, Bangalore, India
    • Year and Date
      2013-12-09 – 2013-12-11
    • 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, Japan
    • Year and Date
      2013-11-13 – 2013-11-16
    • Invited
  • [Presentation] Novel Quantum Phases and Nonequilibrium Dynamics in Strongly Correlated Quantum Systems2013

    • Author(s)
      Masatoshi Imada
    • Organizer
      CMSI International Symposium 2013 -Extending the power of computational materials sciences with K-computer-
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2013-10-21 – 2013-10-22
    • Invited
  • [Presentation] Development of density functional theory for unconventional superconductors2013

    • Author(s)
      R. Arita
    • Organizer
      Digital Design of Materials
    • Place of Presentation
      Boston, USA
    • Year and Date
      2013-09-27 – 2013-09-29
    • Invited
  • [Presentation] Iridates as playgrounds of topological physics2013

    • Author(s)
      Masatoshi Imada
    • Organizer
      International Workshop on Electronic Properties of Spin-Orbit Driven Oxides
    • Place of Presentation
      Dresden, Germany
    • Year and Date
      2013-09-04 – 2013-09-07
    • Invited
  • [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
      Riverhead, New York, USA
    • Year and Date
      2013-09-03 – 2013-09-06
    • Invited
  • [Presentation] Electron Correlation Effects on Topological Phases2013

    • Author(s)
      Masatoshi Imada
    • Organizer
      The International Conference on Strongly Correlated Electron Systems (SCES) 2013
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2013-08-05 – 2013-08-09
    • Invited
  • [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, Japan
    • Year and Date
      2013-08-05 – 2013-08-09
    • Invited
  • [Presentation] Self-energy from the low to high energy scales in the correlated metal SrVO32013

    • Author(s)
      A. Fujimori
    • Organizer
      International Workshop on Strong Correlations and Angle-Resolved Photoemission Spectroscopy (CORPES13)
    • Place of Presentation
      Hamburg, Germany
    • Year and Date
      2013-07-29 – 2013-07-29
    • Invited
  • [Presentation] 第一原理計算による物性研究・スペクトルシミュレーション2013

    • Author(s)
      石橋章司
    • Organizer
      SPring-8 Seminar
    • Place of Presentation
      SPring-8, 佐用町, 兵庫
    • Year and Date
      2013-07-05 – 2013-07-05
    • Invited
  • [Presentation] 第一原理材料シミュレータQMASの概要と応用例2013

    • Author(s)
      石橋章司
    • Organizer
      東大物性研理論セミナー
    • Place of Presentation
      東京大学柏キャンパス, 柏, 千葉
    • Year and Date
      2013-06-28 – 2013-06-28
    • Invited
  • [Presentation] 第一原理材料シミュレータQMAS の応用事例紹介2013

    • Author(s)
      石橋章司
    • Organizer
      ファインセラミックスセンター材料計算セミナー
    • Place of Presentation
      ファ インセラミックスセンター, 名古屋, 愛知
    • Year and Date
      2013-06-26 – 2013-06-26
    • Invited
  • [Presentation] Antiferromagnetic pseudogap and its suppression in electron-doped cuprates2013

    • Author(s)
      A. Fujimori
    • Organizer
      0th International Conference on Spectroscopies in Novel Superconductors (SNS10)
    • Place of Presentation
      Berkeley, USA
    • Year and Date
      2013-06-24 – 2013-06-24
    • Invited
  • [Presentation] Electron theory of permanent magnets2013

    • Author(s)
      T. Miyake
    • Organizer
      7th ISSP International Workshop and Symposium, Emergent Quantum Phases in Condensed Matter from topological to first-prin ciples approaches
    • Place of Presentation
      Kashiwa, Japan
    • Year and Date
      2013-06-19 – 2013-06-19
    • Invited
  • [Presentation] Density functional theory for plasmon assisted superconductivity2013

    • Author(s)
      R. Arita
    • Organizer
      7th ISSP international workshop and symposium: Emergent Quantum Phases in Condensed Matter
    • Place of Presentation
      Kashiwa, Japan
    • Year and Date
      2013-06-12 – 2013-06-14
    • Invited
  • [Presentation] Superconducting transition temperatures of alkali-doped fullerides: Insights from density functional theory for superco nductors2013

    • Author(s)
      R. Arita
    • Organizer
      Superstripes2013:Quantum in complex matter
    • Place of Presentation
      Ischia, Italy
    • Year and Date
      2013-05-27 – 2013-06-01
    • Invited
  • [Presentation] Superconductivity in alkali-doped fullerides: Insights from density functional theory for superconductors2013

    • Author(s)
      R. Arita
    • Organizer
      Workshop on Superconductivity and Magnetism associated with Geometry and Dimensionality from Organics to Inorganics
    • Place of Presentation
      Sendai, Japan
    • Year and Date
      2013-05-16 – 2013-05-17
    • Invited

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Published: 2016-06-01  

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