Electronic States of Sulfur Doped TiO_2 by First Principles Calculations

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First principles calculations of rutile-type TiO<SUB>2</SUB>:S have been performed to investigate the effect of sulfur solutes on the electronic structure. Plane-wave pseudopotentials method has been employed and atomic relaxations were fully taken into account. All possible geometric configurations for sulfur solutes within a 12-atoms supercell have been examined changing sulfur concentration of <i>x</i> = 0, 0.25, 0.5, 0.75 and 1. Theoretical direct band gap is found to decrease as sulfur concentration is increased. The dependence on the sulfur concentration is weaker than that was predicted in literature. Both the optimization of solute configuration and atomic relaxation are found to be essential for quantitative evaluation of the electronic structures in the alloy.

収録刊行物

  • Materials transactions

    Materials transactions 45(7), 1987-1990, 2004-07-20

    公益社団法人 日本金属学会

参考文献:  16件中 1-16件 を表示

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各種コード

  • NII論文ID(NAID)
    10013336181
  • NII書誌ID(NCID)
    AA1151294X
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    13459678
  • NDL 記事登録ID
    7015278
  • NDL 雑誌分類
    ZP41(科学技術--金属工学・鉱山工学)
  • NDL 請求記号
    Z53-J286
  • データ提供元
    CJP書誌  CJP引用  NDL  J-STAGE 
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