ブルッカイト型酸化チタンに関する第一原理バンド計算 First-Principles Band Calculation of TiO_2 with Brookite Structure

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Author(s)

Abstract

<p>The electronic structure of TiO<sub>2</sub> with brookite structure is calculated within the framework of the density functional theory (DFT). Calculated lattice constants are in excellent agreement with experimental values. Brookite is predicted to be a material with a direct band gap at the Γ point The valence band with the width <i>ca</i>. 4.8 eV is mainly constructed from O 2p orbitals, whereas the lower conduction band mainly Ti 3d orbitals.</p>

Journal

  • Electrochemistry

    Electrochemistry 72(10), 694-696, 2004-10-05

    The Electrochemical Society of Japan

References:  16

Codes

  • NII Article ID (NAID)
    10013365167
  • NII NACSIS-CAT ID (NCID)
    AN00151637
  • Text Lang
    ENG
  • Article Type
    NOT
  • ISSN
    13443542
  • NDL Article ID
    7113236
  • NDL Source Classification
    ZP1(科学技術--化学・化学工業)
  • NDL Call No.
    Z17-14
  • Data Source
    CJP  NDL  J-STAGE 
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