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2012 Fiscal Year Final Research Report

Construction of the First-Principles Non-Local Theory of Electron Correlations and Its Application to the Quasi-Two Dimensional Iron Compounds

Research Project

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Project/Area Number 22540395
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionUniversity of the Ryukyus

Principal Investigator

KAKEHASHI Yoshiro  琉球大学, 理学部, 教授 (10191975)

Project Period (FY) 2010 – 2012
Keywords電子相関 / 非対角有効場 / 非局所電子相関 / 第一原理計算 / 鉄系化合物
Research Abstract

In order to describe the properties of correlated electron systems quantitatively, we have extended our theories of electron correlations towards the first-principles and nonlocal theory. At T=0, we formulated the first-principles nonlocal theory on the basis of the self-consistent projection operator method (SCPM) and the LDA+U Hamiltonian. In addition, we developed the momentum-dependent local-ansatz variational theory to calculate the static correlation functions which appear in the 1st-principles SCPM. At finite temperatures, we formulated the nonlocal dynamical CPA which takes into account the long-range inter-site correlations on the basis of the off-diagonal effective medium and the incremental cluster expansion. Furthermorewe developed the first-principles molecular dynamics method which describes the nonlocal inter-site correlations within the high-temperature approximation.

  • Research Products

    (22 results)

All 2013 2012 2011 2010 Other

All Journal Article (11 results) (of which Peer Reviewed: 11 results) Presentation (9 results) Book (1 results) Remarks (1 results)

  • [Journal Article] Nonlocal Excitations and 1/8 Singularity in Cuprates, to be published in J2013

    • Author(s)
      Y. Kakehashi, M.A.R. Patoary, and S.Chandra
    • Journal Title

      Korean Phys. Soc

    • Peer Reviewed
  • [Journal Article] First-Principles Molecular Dynamics Study on the Magnetic Structure of Mn_3 Pt, to be published in J2013

    • Author(s)
      T. Uchida, N. Kimura, and Y. Kakehashi
    • Journal Title

      Korean Phys. Soc

    • Peer Reviewed
  • [Journal Article] Momentum-Dependent LocalAnsatz Wavefunction from Weak to Strong Electron Correlations, J2012

    • Author(s)
      M. A. R. Patoary, S. Chandra, and Y. Kakehashi
    • Journal Title

      Phys. Soc. Jpn

      Volume: 82 Pages: 1-4

    • DOI

      DOI:10.7566/JPSJ.82.013701

    • Peer Reviewed
  • [Journal Article] Momentum-Dependent Variational Approach to Correlated Electron System, J. Phys2012

    • Author(s)
      M. A. R. Patoary and Y. Kakehashi
    • Journal Title

      Conf. Ser

      Volume: 391 Pages: 1-4

    • DOI

      DOI:10.1088/1742-6596/391/1/012164

    • Peer Reviewed
  • [Journal Article] Momentum-Dependent Local-Ansatz Approachto Correlated Electron Systems: Non Half-Filled Case2011

    • Author(s)
      M. A. R. Patoary and Y. Kakehashi
    • Journal Title

      J. Phys. Soc. Jpn

      Volume: 80 Pages: 1-11

    • DOI

      DOI:10.1143/JPSJ.80.114708

    • Peer Reviewed
  • [Journal Article] Quantitative Aspects of the Dynamical CPA in Harmonic Approximation2011

    • Author(s)
      T. Tamashiro, S. Nohara, K. Miyagi, andY. Kakehashi
    • Journal Title

      J. Phys. Soc. Jpn

      Volume: 80 Pages: 1-9

    • DOI

      DOI:10.1143/JPSJ.80.064702

    • Peer Reviewed
  • [Journal Article] Ferromagnetism of transition metals and screened exchange interactions2011

    • Author(s)
      Y. Kakehashi and M.A.R. Patoary
    • Journal Title

      Phys. Rev.B

      Volume: 83 Pages: 1-9

    • DOI

      DOI: 10.1103/PhysRevB.83.144409

    • Peer Reviewed
  • [Journal Article] First-Principles Dynamical CoherentPotential Approximation Approach to the Ferromagnetism of Fe2011

    • Author(s)
      Y. Kakehashi and M.A.R. Patoary
    • Journal Title

      Co, and Ni, J. Phys. Soc. Jpn

      Volume: 80 Pages: 1-10

    • DOI

      DOI: :10.1143/JPSJ.80.034706

    • Peer Reviewed
  • [Journal Article] Dynamical coherent potential approximation approach to excitation spectra in 3d transition metals2010

    • Author(s)
      Y. Kakehashi, M.A.R. Patoary, and T.Tamashiro
    • Journal Title

      Phys. Rev. B

      Volume: 81 Pages: 1-13

    • DOI

      DOI:10.1103/PhysRevB.81.245133

    • Peer Reviewed
  • [Journal Article] Non local theory of excitations applied to the Hubbard model2010

    • Author(s)
      Y. Kakehashi, T. Nakamura, and P. Fulde
    • Journal Title

      J. Phys. Conf. Series

      Volume: 200 Pages: 1-4

    • DOI

      DOI:10.1088/1742-6596/200/1/012075

    • Peer Reviewed
  • [Journal Article] Firstprinciples dynamical CPA to finitetemperature magnetism of transition metals2010

    • Author(s)
      Y. Kakehashi, T. Tamashiro, M.A.R. Patoary, and T. Nakamura
    • Journal Title

      J. Phys. Conf. Series

      Volume: 200 Pages: 1-4

    • DOI

      DOI:10.1088/1742-6596/ 200/3/032030

    • Peer Reviewed
  • [Presentation] 第一原理分子動力学理論によるMn3Ptの磁気構造と電子状態の温度依存性の解析2013

    • Author(s)
      内田尚志,梯 祥郎
    • Organizer
      日本物理学会
    • Place of Presentation
      広島大学
    • Year and Date
      2013-03-28
  • [Presentation] 遍歴系における長距離非局所動的CPA理論2013

    • Author(s)
      梯 祥郎
    • Organizer
      日本物理学会
    • Place of Presentation
      広島大学
    • Year and Date
      2013-03-28
  • [Presentation] FirstPrinciples Dynamical CPA investigation for Ferro- and Antiferro-magnetic Transition Metals2013

    • Author(s)
      S. Chandra, 梯 祥郎
    • Organizer
      日本物理学会
    • Place of Presentation
      広島大学
    • Year and Date
      2013-03-26
  • [Presentation] Momentum Dependent Local-Ansatz Hybrid Wavefunction to Correlated Electron System2013

    • Author(s)
      M.A.R. Patoary, 梯 祥郎
    • Organizer
      日本物理学会
    • Place of Presentation
      広島大学
    • Year and Date
      2013-03-26
  • [Presentation] Variational Theory with Momentum-Dependent Parameters to Strongly Correlated Electron System2012

    • Author(s)
      M.A.R. Patoary,梯 祥郎
    • Organizer
      日本物理学会
    • Place of Presentation
      横浜国立大学
    • Year and Date
      2012-09-19
  • [Presentation] Nonlocal Excitations and 1/8 Singularity in Cuprates2012

    • Author(s)
      Y. Kakehashi, M.A.R. Patoary, and S. Chandra
    • Organizer
      International Conference on Magnetism
    • Place of Presentation
      釜山 (Korea)
    • Year and Date
      2012-07-13
  • [Presentation] FirstPrinciples Molecular Dynamics Study on the Magnetic Structure of Mn_3 Pt2012

    • Author(s)
      T. Uchida and Y. Kakehashi
    • Organizer
      International Conference on Magnetism
    • Place of Presentation
      釜山 (Korea)
    • Year and Date
      2012-07-10
  • [Presentation] FirstPrinciples Dynamical CPA Study of Ferroand Antiferromagnetism of Transition Metals2012

    • Author(s)
      Y. Kakehashi and S. Chandra
    • Organizer
      International Confer- ence on Magnetism
    • Place of Presentation
      釜山(Korea)
    • Year and Date
      2012-07-10
  • [Presentation] Theory of Momentum-Dependent Variational Ansatz to Strongly Correlated Electron Syste2012

    • Author(s)
      M.A.R. Patoary and Y. Kakehashi
    • Organizer
      International Confer- ence on Magnetism
    • Place of Presentation
      釜山 (Korea)
    • Year and Date
      2012-07-09
  • [Book] Modern Theory ofMagnetism in Metals and Alloys2013

    • Author(s)
      Y. Kakehashi
    • Total Pages
      1-345
  • [Remarks] ホームページ

    • URL

      http://www.phys.u-ryukyu.ac.jp/wiki/index.php?Kakehashi%20Lab

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Published: 2014-08-29  

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