Quantum-Chemical Modeling of the Electronic Structure and Chemical Bond of Sn0.875M0.125O2 (M = Cr, Mn, Co)

The electronic structure of the Sn0.875M0.125O2 compounds (M = Cr, Mn, Co) with a rutile structure and magnetic moments of the transition metal atoms in them were calculated by the ab initio spin-polarized linear muffin-tin orbital method. The electron density and electron localization function maps for these compounds were constructed. Based on these data, the effect of the composition of these phases on the electronic spectrum, chemical bond, and magnetic and transport properties were analyzed.