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Electronic Band Structures and Physical Properties of Intercalation Compounds of Transition-Metal Dichalcogenides

Research Project

Project/Area Number 61540235
Research Category

Grant-in-Aid for General Scientific Research (C)

Allocation TypeSingle-year Grants
Research Field 固体物性
Research InstitutionOsaka University

Principal Investigator

SUZUKI Naoshi  Faculty of Engineering Science, Osaka University, 基礎工学部, 助教授 (40029559)

Co-Investigator(Kenkyū-buntansha) MOTIZUKI Kazuko  Faculty of Engineering Science, Osaka University, 基礎工学部, 教授 (90029413)
Project Period (FY) 1986 – 1987
Project Status Completed (Fiscal Year 1987)
Budget Amount *help
¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1987: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1986: ¥700,000 (Direct Cost: ¥700,000)
KeywordsTransition-metal dichalcogenide / Intercalation compounds / Electronic band structure / APW method / Bond order / Bonding state / Antibonding state / RKKY相互作用 / 強磁性
Research Abstract

Electronic and structures and bonding natures of intercalation compounds of M_xTiS_2 (M=transition metal) are studied on the basis of tne APW band calcuation. RKKY interaction in M_xNbS_2 is also studied by using the realistic band structures of 2H-NbS_2. The main results are summarized as follows.
1. Electronic bands and bonding natures of non-magnetic M_xTis_2.
(1) On intercalation the M-3d states form a new bands between the Ti-d<gamma> and S-p bonding band and the Ti-d non-bonding band. The Fermi level lies in this new band. The Ti-d<gamma> and S-p components are mixed significantly in this new band and its band width is fairly large.
(2) The M-d<gamma> and S-p orbitals make also covalent-like bonds. The d orbitals of Ti and M ions hybridise significantly and form also bonding and anti-bonding states. These results suggest clearly that the so-called rigid-band-model cannot be applied for MxTiS_2 and that the M-od electrons should be treated as itinerant electrons.
2. Electronic bonds of ferromagnetic Fe_<1/3>TiS_2 and FeTiS_2.
Up- and down-spin bands of Fe 3d components show a large splitting, shich cannot be described as a rigid splitting of the non-magnetic bands. The spin moment is evaluated as 2.55<mu>_B/unit cell in Fe_<1/3>TiS_2 and 3.22<mu>_B/unit cell in FeTiS_2. This result indicate also itinerant character of the M 3d electrons.
3. RKKY interaction in M_xNbS_2.
Exchange couplings due to RKKY interaction in M_xNbS_2 are calculated on the basis of the rigid-band-model by using the realistic band structures of 2H-NbS_2. When x=1/4, Fourier transform of the exchange couplings takes the almost same extremum at the T and K points, which indicate either ferromagnetic or triangular spin arrangement is likely to be realsized. When x=1/3, the most stable spin arrangement is the antiferromagnetic structure corresponding to the M point which is realized in Co^</3>NbS_2.

Report

(2 results)
  • 1987 Final Research Report Summary
  • 1986 Annual Research Report
  • Research Products

    (12 results)

All Other

All Publications (12 results)

  • [Publications] T.Yamasaki: J.Phys.C. 20. 395-404 (1987)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N.Suzuki: J.Magn.Magn.Mat.70. 64-66 (1987)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N.Suzuki: J.Phys.C.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N.Suzuki: International Conference on Magnetism.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N.Suzuki: International Conference on Neutron Scattering.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] T. Yamasaki: "Electronic structures of intercalated transition-metal dichalcogenides: M_xTiS_2 (M=Fe, Cr)" J. Phys. C. 20. 395-404 (1987)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N. Suzuki: "Electronic band structure of intercalation compounds of 3d transition metals with TiS_2" J. Mag. Mag. Mat.70. 64-66 (1987)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N. Suzuki: "Bond orders in TiS_2 and FeTiS_2" J. Phys. C.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N. Suzuki: "Bands and bounds of intercalation compounds of layered transition-metal dichalcogenides" International Conference on Magnetism.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] N. Suzuki: "RKKY interaction in intercalation compounds of transition-metal dichalcogenides" International Canference on Neutron Scattering.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1987 Final Research Report Summary
  • [Publications] T.Yamasaki: J.Phys.C. 20. 395-404 (1987)

    • Related Report
      1986 Annual Research Report
  • [Publications] N.Suzuki: Proceeding of International Symposium on Magnetism of Intermetallic Compounds.

    • Related Report
      1986 Annual Research Report

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Published: 1987-03-31   Modified: 2016-04-21  

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