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

MgF$$_{2}$$とZnF$$_{2}$$のFKX線吸収スペクトルにおける内殻空孔の第一原理計算

山本 知之*; 溝口 照康*; 巽 一厳*; 田中 功*; 足立 裕彦*; 村松 康司; Gullikson, E. M.*; Perera, R. C. C.*

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

MgF$$_{2}$$とZnF$$_{2}$$のFKX線吸収スペクトルにおける内殻空孔の影響を第一原理計算で解析した。その結果、実験スペクトルは内殻空孔を考慮した計算によって再現することができた。また、計算におけるスーパーセルの大きさの効果も効いていた。

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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パーセンタイル:39.07

分野:Materials Science, Multidisciplinary

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