Short-Range-Order Full Multiple Scattering Approach to the Fluorine K-Edge XANES of MnF2

Yamasaki, Kazuo; Fujikawa, Takashi; Nakai, S.

doi:10.1143/jpsj.58.2962

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Cited by 6 publications

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“…12,13) Those of the 3d transition metal difluorides with the rutile type of structure have been also investigated. [14][15][16][17] However their theoretical calculations have provided only qualitative reproductions of the experimental data. Therefore, in the present study, the first principles calculations using the Density Functional Theory (DFT) have been carried out for MgF 2 and ZnF 2 and compared with the experimental NEXAFS spectra of MgF 2 and ZnF 2 at F K-edge.…”

Section: Introductionmentioning

confidence: 99%

First Principles Study of Core-hole Effect on Fluorine K-edge X-ray Absorption Spectra of MgF2 and ZnF2

et al. 2004

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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 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.

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