Electronic structure, chemical bonding and properties of Sn1−xMxO2, M=As, Sb, Bi, V, Nb, Ta (0.0⩽x⩽0.25)

The electronic structure of rutile-type crystals Sn1−xMxO2, M=As, Sb, Bi, V, Nb, Ta, 0⩽x⩽0.25 was studied using the linear muffin–tin orbital method within the tight-binding approximation. It was shown that additional bands consisting of the valence ns states for Sn1−xAsxO2, Sn1−xSbxO2, Sn1−xBixO2 and (n−1)d states for Sn1−xVxO2, Sn1−xNbxO2, Sn1−xTaxO2 appear in the electronic spectrum and define the type of the conductivity. The values of cohesive energies and chemical bonding of Sn0.75M0.25O2 were calculated. On the basis of the calculation results, the relative stability and type of conductivity of the compound are discussed.