Electronic band-structure calculations of some magnetic chromium compounds

Abstract

In this paper band-structure calculations of CrS, CrSe, Cr3Se4 and CrSb are presented. Together with our accompanying results for the chromium tellurides, these calculations give a coherent picture of the changes in the electronic structure caused by anion substitution and by introduction of cation vacancies. The importance of the Cr-X covalency and the 3dz2 - 3dz2 overlap of Cr neighbours along the c axis is stressed. Further, the band-structure calculations shed some light on the formation, the variation in magnitude and the coupling of the Cr magnetic moments and the indirect magnetic polarisation of the anion bands.