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分子性導体の新規物質、新奇物性の理論的研究

Research Project

Project/Area Number 18028026
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionJapan Atomic Energy Agency

Principal Investigator

妹尾 仁嗣  Japan Atomic Energy Agency, 量子ビーム応用研究部門, 研究職 (30415054)

Co-Investigator(Kenkyū-buntansha) 坂井 徹  日本原子力研究開発機構, 量子ビーム応用研究部門, 研究主幹 (60235116)
大塚 雄一  日本原子力研究開発機構, 量子ビーム応用研究部門, 協力研究員 (30390652)
Project Period (FY) 2006 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥3,200,000 (Direct Cost: ¥3,200,000)
Fiscal Year 2007: ¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 2006: ¥1,700,000 (Direct Cost: ¥1,700,000)
Keywords物性理論 / 有機導体 / 強相関電子系
Research Abstract

本年度は、1/4充填の伝導バンドを持つ電荷移動型の分子性導体に対する数値的理論研究、および新規分子性導体に対するモデル化およびその解析を行った。
1.前年度に引き続き擬1次元分子性導体の有限温度物性と相図の数値的研究を行った。その結果、TMTTF_2XやDCNQI_2Xなどの擬1次元系における電子相関および電子格子相互作用が絡んだ相転移現象を、有限温度における数値計算によって再現することにより重要なパラメータを同定し、臨界温度領域での熱力学的物理量の振舞を計算することによって相転移の性質を明らかにした。また、低温領域で有効となる数値的手法であるモンテカルロシミュレーションを用いた計算も行うことにより、実際の物質での観測される物理量の温度依存性や実験相図との1対1の対応が付けられる段階まで到達した。また、これらの数値的手法と相補的に用いている、ボゾン化法および繰り込み郡の手法による解析的アプローチによって電荷秩序転移やダイマーモット絶縁体の有限温度物性の物理的解釈を与えることに成功した。
2.単一成分分子性金属M(tmdt)_2(M=Ni,Au)の電子状態を理解するため、第一原理計算および分子軌道計算を元に、有効モデルを構築しその解析を行った。このモデルは分子内の"仮想"分子軌道、すなわち両tmdt配位子中のTTF骨格上の軌道と、金属原子および周りのS原子の反結合軌道、を基底とした3バンドハバードモデルである。これら2種の軌道は、Ni系では金属化自体に、Au系では磁性発現において、重要な寄与を果たすことがわかり、この新物質系が「多バンドπ-d系」であることを示した。

Report

(2 results)
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • Research Products

    (42 results)

All 2008 2007 2006

All Journal Article (28 results) (of which Peer Reviewed: 9 results) Presentation (14 results)

  • [Journal Article] Single-Component Molecular Metals as Multi-Band pi-d Systems2008

    • Author(s)
      妹尾仁嗣
    • Journal Title

      Journal of the Physical Society of Japan 77

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Charge-Ordered State versus Dimer-Mott Insulator at Finite Temperatures2007

    • Author(s)
      吉岡英生
    • Journal Title

      Journal of the Physical Society of Japan 76

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Field-Induced Incommensurate Order in Frustrated Spin Ladder2007

    • Author(s)
      坂井徹
    • Journal Title

      Journal of Physics: Condensed Matter 19

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Phase Transition in the Three-leg Spin Nanotube2007

    • Author(s)
      坂井徹
    • Journal Title

      Journal of Magnetism and Magnetic Materials 310

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Finite-field ground state of an S=1 zigzag ladder2007

    • Author(s)
      利根川孝
    • Journal Title

      Journal of Magnetism and Magnetic Materials 310

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Interplay between the trimerization and frustration in spin-1/2 disordered diamond type spin chain with the XXZ anisotropy2007

    • Author(s)
      岡本清美
    • Journal Title

      Journal of Magnetism and Magnetic Materials 310

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Spin Flop Transition in Nanowire Ferrimagnets2007

    • Author(s)
      坂井徹
    • Journal Title

      Physica E 40

      Pages: 359-362

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] One-Third Magnetization Plateau in an Anisotropin (S,S')=(1,2) Spin-Alternating Chain2007

    • Author(s)
      利根川孝
    • Journal Title

      Journal of the Physical Society of Japan 76

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Numerical Diagonalization Study on a Phonon-assisted Hole Pairing Mechanism of an Extended t-J Holstein Model2007

    • Author(s)
      坂井徹
    • Journal Title

      Journal of Physics: Conference Series 108

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Finite Temperature Phase Transitions in Quasi-One-Dimensional Molecular Conductors2007

    • Author(s)
      妹尾仁嗣
    • Journal Title

      Journal of the Physical Society of Japan 76巻・1号

      Pages: 13707-13707

    • NAID

      110006151540

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Field-Induced Incommensurate Order in Frustrated Spin Ladder2007

    • Author(s)
      坂井徹
    • Journal Title

      Journal of Physics : Condensed Matter 19巻・14号

      Pages: 145331-145331

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Quantum Phase Transition in the Three-leg Spin Nanotube2007

    • Author(s)
      坂井徹
    • Journal Title

      Journal of Magnetism and Magnetic Materials 310巻・2号

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Interplay between the trimerization and frustration in spin-1/2 disordered diamond type spin chain with the XXZ anisotropy2007

    • Author(s)
      岡本清美
    • Journal Title

      Journal of Magnetism and Magnetic Materials 310巻・2号

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Vector chirality and inhomogeneous magnetization in three-leg frustrated antiferromagnetic spin tubes in high magnetic fields2007

    • Author(s)
      佐藤正寛
    • Journal Title

      Physical Review B 75巻・1号

      Pages: 14411-14411

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Finite-field ground satate of an S=1 zigzag ladder2007

    • Author(s)
      利根川孝
    • Journal Title

      Journal of Magnetism and Magnetic Materials 310巻・2号

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Aspects of Charge Ordering in Molecular Conductors2006

    • Author(s)
      妹尾仁嗣
    • Journal Title

      Journal of the Physical Society of Japan 75巻・5号

      Pages: 51009-51009

    • NAID

      110004702299

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Finite-Temperature Charge-Ordering Transition and Fluctuation Effects in Quasi-One-Dimensional Electron Systems at Quarter Filling2006

    • Author(s)
      吉岡英生
    • Journal Title

      Journal of the Physical Society of Japan 75巻・6号

      Pages: 63706-63706

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Charge Fluctuations in Geometrically Frustrated Charge Ordered System2006

    • Author(s)
      妹尾仁嗣
    • Journal Title

      Journal of the Physical Society of Japan 75巻・11号

      Pages: 114707-114707

    • NAID

      110004852771

    • Related Report
      2006 Annual Research Report
  • [Journal Article] First-Principles Computation of YVO_3; Combining Path-Integral Renormalization Group with Density-Functional Approach2006

    • Author(s)
      大塚雄一
    • Journal Title

      Journal of the Physical Society of Japan 75巻・12号

      Pages: 124707-124707

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theory of Excitation Modes in Diamond Chain Compound Cu_3(CO_3)_2(OH)_22006

    • Author(s)
      松本宗久
    • Journal Title

      Physica B 378-380巻・1号

      Pages: 1037-1037

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Field-induced incommensurate order in quasi-1D S=1 antiferromagnet2006

    • Author(s)
      坂井徹
    • Journal Title

      AIP Conference Proceedings 850巻・1号

      Pages: 1065-1065

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Polaronic effect in lightly doped high-Tc cuprates2006

    • Author(s)
      坂井徹
    • Journal Title

      AIP Conference Proceedings 850巻・1号

      Pages: 553-553

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Observation of the Collective Magnetic Excitation in the Single-Chain Magnet2006

    • Author(s)
      大島勇吾
    • Journal Title

      Physical Review B 73巻・21号

      Pages: 214435-214435

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Field-Induced Incommensurate Order in Frustrated Spin Chain2006

    • Author(s)
      前島展也
    • Journal Title

      Journal of Physics : Condensed Matter 18巻・20号

      Pages: 4819-4819

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Reply to the comment on 'Experimental Observation of the 1/3 Magnetization Plateau in a Diamond Chain Compound Cu_3(CO_3)_2(OH)_2'2006

    • Author(s)
      菊池彦光
    • Journal Title

      Physical Review Letters 97巻・8号

      Pages: 89702-89702

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Spin correlation and relaxation dynamics in molecular-based single-chain magnets2006

    • Author(s)
      岸根順一郎
    • Journal Title

      Physical Review B 74巻・22号

      Pages: 224419-224419

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Quantum Magnetization Plateau of an Anisotropic Mixed Spin Chain2006

    • Author(s)
      坂井徹
    • Journal Title

      Journal of Physics Conference Series 51巻・1号

      Pages: 163-163

    • Related Report
      2006 Annual Research Report
  • [Journal Article] 1/3 magnetization plateau in a one-dimensional anisotropic ferrimagnet2006

    • Author(s)
      利根川孝
    • Journal Title

      Journal of Physics Conference Series 51巻・1号

      Pages: 171-171

    • Related Report
      2006 Annual Research Report
  • [Presentation] スピンラダーの2段階スピンフロップ2008

    • Author(s)
      坂井徹
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Year and Date
      2008-03-26
    • Related Report
      2007 Annual Research Report
  • [Presentation] DI-DCNQI_2Agにおける電荷フラストレーションと新奇電子格子結合秩序化,2008

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Year and Date
      2008-03-24
    • Related Report
      2007 Annual Research Report
  • [Presentation] Two-step spin flop transition in quantum spin Iadders2008

    • Author(s)
      坂井徹
    • Organizer
      Annual APS March Meeting 2008
    • Place of Presentation
      New Orleans, USA
    • Year and Date
      2008-03-13
    • Related Report
      2007 Annual Research Report
  • [Presentation] Charge frustration and novel electron-lattice coupled phase transition in organic conductor DI-DCNQI_2Ag2008

    • Author(s)
      妹尾仁嗣
    • Organizer
      Annual APS March Meeting 2008
    • Place of Presentation
      New Orleans, USA
    • Year and Date
      2008-03-10
    • Related Report
      2007 Annual Research Report
  • [Presentation] Numerical Study of Finite-Temperature Phase Transitions in Quasi-One-Dimensional Molecular Conductors2008

    • Author(s)
      大塚雄一
    • Organizer
      Annual APS March Meeting 2008
    • Place of Presentation
      New Orleans, USA
    • Year and Date
      2008-03-10
    • Related Report
      2007 Annual Research Report
  • [Presentation] Field-Induced Incommensurate Order in Quasi-1D Quantum Spin Systems: Bose-Einstein Condensation and Possible Supersolid of Magnons2007

    • Author(s)
      坂井徹
    • Organizer
      International Symposium on Physics of New Quantum Phases in Superclean Materials
    • Place of Presentation
      Gifu, Japan
    • Year and Date
      2007-11-01
    • Related Report
      2007 Annual Research Report
  • [Presentation] Theoretical Study of Single-Component Molecular Metals2007

    • Author(s)
      妹尾仁嗣
    • Organizer
      7th International Symposium on Organic Metals, Superconductors, and Ferromagnets (ISCOM2007)
    • Place of Presentation
      Peniscola, Spain
    • Year and Date
      2007-09-27
    • Related Report
      2007 Annual Research Report
  • [Presentation] Au (tmdt)_2の電子構造と反強磁性状態2007

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-23
    • Related Report
      2007 Annual Research Report
  • [Presentation] 擬1次元分子性導体における電子格子相互作用系の数値的研究2007

    • Author(s)
      大塚雄一
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-22
    • Related Report
      2007 Annual Research Report
  • [Presentation] 分子性導体における拡張ババードモデルによる理論研究およびその展望2007

    • Author(s)
      妹尾仁嗣
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-21
    • Related Report
      2007 Annual Research Report
  • [Presentation] 3本鎖スピンチューブの磁化過程2007

    • Author(s)
      坂井徹
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-21
    • Related Report
      2007 Annual Research Report
  • [Presentation] Selection Rules for the Direct Transition of Spin Gap2007

    • Author(s)
      坂井徹
    • Organizer
      New Developments in ESR of Strongly Correlated Systems
    • Place of Presentation
      Kashiwa, Japan
    • Year and Date
      2007-05-22
    • Related Report
      2007 Annual Research Report
  • [Presentation] Finite-temperature simulation based on the Lanczos algorithm for low-dimensional strongly correlated electron systems; high-temperature superconducting cuprates2007

    • Author(s)
      坂井徹
    • Organizer
      Mathematics and Supercomputing in Nuclear Applications
    • Place of Presentation
      Monterey, USA
    • Year and Date
      2007-04-18
    • Related Report
      2007 Annual Research Report
  • [Presentation] Possible field-induced supersolid in quasi-1D frustrated quantum spin systems2007

    • Author(s)
      坂井徹
    • Organizer
      International Workshop "Physics of Supersolids and Related Topics"
    • Place of Presentation
      Yokohama, Japan
    • Year and Date
      2007-04-02
    • Related Report
      2007 Annual Research Report

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Published: 2006-04-01   Modified: 2018-03-28  

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