First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF $_{2}$ and ZnF $_{2}$

Yamamoto, Tomoyuki*; Mizoguchi, Teruyasu*; Tatsumi, Kazuyoshi*; Tanaka, Isao*; Adachi, Hirohiko*; Muramatsu, Yasuji; Gullikson, E. M.*; Perera, R. C. C.*

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 $_{2}$ and ZnF $_{2}$ ath FK-edge. Experimental profiles of the near-edge X-ray absorption fine structures are well reproduced by the theoretical calculations when the core-hole effect is introduced. The dependence of supercell size on the theoretical fine structures is also examined.

Language	:	English
Journal	:	Materials Transactions
Volume	:	45
Number	:	7
Pages	:	p.1991 - 1993
Publication Year/Month	:	2004/07
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Paper URL	:	https://doi.org/10.2320/matertrans.45.1991
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Keywords	:	放射光; X線吸収; 内殻励起
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Registration No. : A20040454
JAEA Abstracts No. : 330025
Paper Submission No. : 21454

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

First principles study of core-hole effect on fluorine K-edge X-ray absorption spectra of MgF $_{2}$ and ZnF $_{2}$