Stability of Copper Atoms Embedded in Sodium-Chloride Crystals

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抄録

Because it has been pointed out by Nagasaka <i>et al.</i> that the optical absorption spectrum of copper atoms embedded in alkali-chloride crystals may depend on the position of the copper atoms, we calculate the relation between the optimal position and the total energy of copper atom embedded in NaCl crystal by means of the first-principles pseudopotential plane-wave-expansion method. These results shows that most stable position of embedded Cu<SUP>+</SUP> ion in these alkali halide system are not the substitutional on-center site but off-center site along ‹111› axis.

収録刊行物

  • Materials transactions

    Materials transactions 45(5), 1450-1451, 2004-05-20

    日本金属学会

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各種コード

  • NII論文ID(NAID)
    10013070930
  • NII書誌ID(NCID)
    AA1151294X
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    13459678
  • データ提供元
    CJP書誌  IR  J-STAGE 
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