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

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Abstract

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.

Original languageEnglish
Pages (from-to)1991-1993
Number of pages3
JournalMaterials Transactions
Volume45
Issue number7
DOIs
Publication statusPublished - 2004 Jul

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Keywords

  • Core-hole effect
  • First principles calculation
  • Magnesium difluoride
  • Near-edge X-ray absorption fine structure
  • Zinc difluoride

ASJC Scopus subject areas

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

Cite this

Yamamoto, T., Mizoguchi, T., Tatsumi, K., Tanaka, I., Adachi, H., Muramatsu, Y., Gullikson, E. M., & Perera, R. C. C. (2004). First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF2 and ZnF2. Materials Transactions, 45(7), 1991-1993. https://doi.org/10.2320/matertrans.45.1991