Electronic structure of FeCr2S4 and Fe0.5Cu0.5Cr2S4

Abstract

A full study of the electronic structures of FeCr2S4 and Fe0.5Cu0.5Cr2S4 is reported based on x-ray photoelectron spectra (valence band and core levels), x-ray emission spectra (Fe L alpha, Cu L alpha, Cr L alpha, S K beta(1.3) and S L-2.3) and ab initio TB-LMTO band structure calculations. In the valence band of FeCr2S4, the Fe 3d states are found to be more localized than the Cr 3d states, 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.