Electronic band-structure calculations of some magnetic chromium compounds

J DijkstraTS, C F van Bruggeni, C Haasi- and R A de Grooti:

i Laboratory of Inorganic Chemistry, Materials Science Centre of the University, Nijenborgh 16,9747 AG Groningen. The Netherlands

$ Research Institute for Materials, Faculty of Science, Toernooiveld, 6525 ED Nijmegen. The Netherlands

Received 1 March 1989


Abstract. 

In this paper band-structure calculations of CrS, CrSe, Cr3Se, 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 3d,2 - 3d,2 overlap of Cr neighbours along the c axis is stressed. Further, the bandstructure 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. 


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