Single Impurity Anderson Model versus Density Functional Theory for Describing Ce ${L}_{3}$ X-Ray Absorption Spectra of ${\mathrm{CeFe}}_{2}$: Resolution of a Recent Controversy

Single Impurity Anderson Model versus Density Functional Theory for Describing Ce $L_{3}$ X-Ray Absorption Spectra of ${CeFe}_{2}$ : Resolution of a Recent Controversy

A. Kotani, K. O. Kvashnina, P. Glatzel, J. C. Parlebas, and G. Schmerber

Phys. Rev. Lett. 108, 036403 – Published 18 January 2012

Abstract

We resolved a recent controversy on the structure of the Ce $L_{3}$ x-ray absorption spectra (XAS) of ${CeFe}_{2}$ ; i.e., which of the single impurity Anderson model (SIAM) and the first-principles band calculations based on the density-functional theory (DFT) describes more appropriately the Ce $4 f$ states and their contribution to the Ce $L_{3}$ XAS? For this purpose, we examined the core-hole effect in Ce $L_{3}$ XAS as an application of our new method taking advantage of resonant x-ray emission spectroscopy. Our result clearly shows that the Ce $L_{3}$ XAS structure is caused by the mixed valence $4 f$ character revealed by the core-hole potential effect as indicated by SIAM, but denies the possibility that the $L_{3}$ XAS structure is caused by the $5 d$ band structure with a very small core-hole effect as predicted by band calculations based on DFT.