First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF2 and ZnF2

Tomoyuki Yamamoto, Teruyasu Mizoguchi, Kazuyoshi Tatsumi, Isao Tanaka, Hirohiko Adachi, Yasuji Muramatsu, Eric M. Gullikson, Rupert C.C. Perera

研究成果: Article査読

5 被引用数 (Scopus)

抄録

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 MgF2: and ZnF2 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.

本文言語English
ページ(範囲)1991-1993
ページ数3
ジャーナルMaterials Transactions
45
7
DOI
出版ステータスPublished - 2004 7
外部発表はい

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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