Quantum-Chemical Modeling of the Electronic Structure
and Chemical Bond of Sn_0.875M_0.125O₂ (M = Cr, Mn, Co)

V. M. Zainullina

Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences,
ul. Pervomaiskaya 91, Yekaterinburg, 620219 Russia

Received November 20, 2007

Abstract—The electronic structure of the Sn_0.875M_0.125O₂ 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 com-
pounds 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.

DOI: 10.1134/S0036023609010173

Pleiades Publishing home page | journal home page | top

If you have any problems with this server, contact webmaster.