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

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.