First-Principles Calculations of Co Impurities and Native Defects in ZnO

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First-principles plane-wave pseudopotential calculations have been conducted to investigate Co impurities and native defects associated with oxygen excess in ZnO. The electronic states and formation energies are evaluated using the total energies of supercells. The electronic states indicate that Co impurities are donor-like, while native defects associated with oxygen excess are acceptor-like. Among the native defects, Zn vacancies are likely to be a dominant species in view of the much lower formation energy than those of the others. Calculations for Co impurity-Zn vacancy complexes imply that Co impurities stabilize Zn vacancies and hence oxygen excess in their vicinities. This is suggested to be a role of Co impurities at grain boundaries in ZnO varistor ceramics.

収録刊行物

  • Materials transactions

    Materials transactions 43(7), 1439-1443, 2002-07-01

    公益社団法人 日本金属学会

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各種コード

  • NII論文ID(NAID)
    10012324715
  • 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
    6240017
  • 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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