Electronic structure of FeCr2S4 andFe0.5Cu0.5Cr2S4

Abstract

A full study of the electronic structures of FeCr2S4 andFe0.5Cu0.5Cr2S4 is reported based onx-ray photoelectron spectra (valence band and core levels), x-ray emissionspectra (Fe Lα, Cu Lα, Cr Lα, SKβ1,3 and S L2,3) and ab initio TB-LMTOband structure calculations. In the valence band of FeCr2S4, the Fe 3d states are found to be more localized than the Cr 3dstates, which dominate at the Fermi level. In Fe0.5Cu0.5Cr2S4, the distribution of Cr 3d (Cr3+)states is unchanged and the Cu ions were found to be in the Cu+state.