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A study of the electronic structures of 3d transition metal compounds using the spin-polarized modified orthogonal-plane-wave method

Research Project

Project/Area Number 08640441
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 固体物性Ⅱ(磁性・金属・低温)
Research InstitutionUtsunomiya University

Principal Investigator

KITAMURA Michihide  Utsunomiya University Faculty of Engineering, Utsunomiya University, Associate Professor, 工学部, 助教授 (90161497)

Project Period (FY) 1996 – 1997
Project Status Completed (Fiscal Year 1997)
Budget Amount *help
¥1,900,000 (Direct Cost: ¥1,900,000)
Fiscal Year 1997: ¥300,000 (Direct Cost: ¥300,000)
Fiscal Year 1996: ¥1,600,000 (Direct Cost: ¥1,600,000)
KeywordsElectronic structure / transition metal compound
Research Abstract

I have developed the SP-MOPW method based on the muffin-tin potential approximation using the spin-polarized self-consistent-field (SP-SCF) atomic structure calculations, and applied it to the electronic structure calculations of NiAs-type compounds.As a result, I have found that the developed SP-MOPW method should be further extended so as to satisfy the condition of self-consistent-charge (SCC). It is not so easy to do such an extension in the SP-MOPW method, so that as a first step to the further study, I have made a program for the self-consistent-charge extended Huckel tight-binding (SCC-XHTB) band structure calculations, and applied the SCC-XHTB method to the electronic structure calculations of perovskite-type ferroelectric oxides. The calculated results which are reasonable with the experimental observations have been found, so that the SCC-XHTB method has been further extended so as to include the effect of spin-ordering. By applying the resultant spin-polarized self-consistent-charge XHTB (SP-SCC-XHTB) method to the rutile-type transition metal oxides, it has been found that the SP-SCC-XHTB method is well applicable to the electronic structure calculations of not only the nonmagnetic phase but also the spin-ordered magnetic phase.

Report

(3 results)
  • 1997 Annual Research Report   Final Research Report Summary
  • 1996 Annual Research Report
  • Research Products

    (11 results)

All Other

All Publications (11 results)

  • [Publications] M.Kitamura, H.Chen: "Electronic stuctures and the phase stafrility of peraskite-type oxides KNbO_3 KTaO_3" Ferroelectrics. 206-207. 55-68 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Kitamura, H.Chen: "Electronic structure calculations of perouskite-type ocides using the salf-consistent-cfarge ectiuded Hiickel Hight-binding method" Ferroelectrics. (印刷中). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Kitamura, K.Inoue, H.Chen: "Electronic structure of transition wetal dioxidco stdied by the spin-ploarised self consistent charge exteuded Hiicksl tight-biding wethed" Material chemistry and Physics. (印刷中). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Kitamura and H.Chen: "Electronic structures and the phase stability of perovskite-type oxides KNb03 and KTa03" Ferroelectrics. 206-207. 55-68 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Kitamura and H.Chen: "Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method" Ferroelectrics. (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Kitamura, K.Inoue and H.Chen: "Electronic structures of transition metal dioxides studied by the spin-polarized self-consistent-charge extended Huckel tight-binding method" (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Kitamura, H.Chen: "Electronic structures and the phase stability of perouskite-type oxides KNbO_3 and KTaO_3" Ferroelectrics. 206-207. 55-68 (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Kitamura, H.Chen: "Electronic structure calculations of perouskite-type oxides using the self-consistent-change extenaud Huckel tight-binding wetliol" Ferroelectrics. (印刷中). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Kitamura, K.Inoue, H.Chen: "Electronic structures of transition untal dioxides strclieu by the spin-polorigel self-consistut-change extended Huckel tight-binding wetliol" Material cecmistry and plgsies. (印刷中). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] A.Stashans,M.Kitamura: "A STUDY OF HYDRCGEN DOPED SEMICONDUCTORS USING THE INDO METHOD" Solid state Communications. 99. 583-588 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] A.Stashans,M.Kitamura: "HYDROGENS IN SEMICONDUCTORS" J.Phys.Chem Solids. (印刷中).

    • Related Report
      1996 Annual Research Report

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Published: 1996-04-01   Modified: 2020-05-15  

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