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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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
Publication statusPublished - 2004 Jul
Externally publishedYes

Fingerprint

Fluorine
X ray absorption
fluorine
Absorption spectra
fine structure
absorption spectra
x rays
profiles

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)
  • Metals and Alloys

Cite this

Yamamoto, T., Mizoguchi, T., Tatsumi, K., Tanaka, I., Adachi, H., Muramatsu, Y., ... 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.

First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF2 and ZnF2 . / Yamamoto, Tomoyuki; Mizoguchi, Teruyasu; Tatsumi, Kazuyoshi; Tanaka, Isao; Adachi, Hirohiko; Muramatsu, Yasuji; Gullikson, Eric M.; Perera, Rupert C C.

In: Materials Transactions, Vol. 45, No. 7, 07.2004, p. 1991-1993.

Research output: Contribution to journalArticle

Yamamoto, T, Mizoguchi, T, Tatsumi, K, Tanaka, I, Adachi, H, Muramatsu, Y, Gullikson, EM & Perera, RCC 2004, 'First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF2 and ZnF2 ', Materials Transactions, vol. 45, no. 7, pp. 1991-1993.
Yamamoto T, Mizoguchi T, Tatsumi K, Tanaka I, Adachi H, Muramatsu Y et al. First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF2 and ZnF2 Materials Transactions. 2004 Jul;45(7):1991-1993.
Yamamoto, Tomoyuki ; Mizoguchi, Teruyasu ; Tatsumi, Kazuyoshi ; Tanaka, Isao ; Adachi, Hirohiko ; Muramatsu, Yasuji ; Gullikson, Eric M. ; Perera, Rupert C C. / First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF2 and ZnF2 In: Materials Transactions. 2004 ; Vol. 45, No. 7. pp. 1991-1993.
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