Electronic Structure of InTaO_4 with Monoclinic Structure

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Author(s)

    • MATSUSHIMA Shigenori
    • Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology
    • ARAI Masao
    • Advanced Materials Laboratory (AML), National Institute of Materials Science (NIMS)

Abstract

From a first-principles band calculation, InTaO<SUB>4</SUB> is predicted to be an indirect-gap material, because the valence band maximum (VBM) is located in the middle point on the ZD line and the conduction band minimum (CBM) in the middle point on the DX line. The valence band with the width ca. 6.0 eV is mainly constructed from O 2p orbitals hybridized with In4d5s5p and Ta5d orbitals, whereas the lower conduction band is constructed from Ta5d orbitals.

Journal

  • Chemistry Letters

    Chemistry Letters 32(1), 64-65, 2003-01-05

    The Chemical Society of Japan

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Codes

  • NII Article ID (NAID)
    10012813220
  • NII NACSIS-CAT ID (NCID)
    AA00603318
  • Text Lang
    ENG
  • Article Type
    SHO
  • ISSN
    03667022
  • Data Source
    CJP  J-STAGE 
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