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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.

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Category:Materials Science, Multidisciplinary

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