First Principles Study of Core-hole Effect on Fluorine K-edge X-ray Absorption Spectra of MgF_2 and ZnF_2

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First principles calculations have been carried out to investigate the core-hole effects on the theoretical fine structures of the X-ray absorption spectra of MgF<SUB>2</SUB> and ZnF<SUB>2</SUB> at F K-edge. Significant differences are found between the calculated spectral fine structures with and without core-holes. Experimental profiles of the near-edge X-ray absorption fine structures are well reproduced by the theoretical ones when the core-hole effect is introduced. The dependence of supercell size on the theoretical fine structures is also examined.

収録刊行物

  • Materials transactions

    Materials transactions 45(7), 1991-1993, 2004-07-20

    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)
    10013336198
  • 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
    7015519
  • 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  NDL  J-STAGE 
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