Magnetism, half-metallicity and electrical transport properties of V- and Cr-doped semiconductor SnTe: A theoretical study

Abstract

This work presents results for the electronic structure, magnetic properties, and electrical resistivity of the semiconductor SnTe doped with 3d transition metals V and Cr. From the standpoint of potential application in spintronics, we look for half-metallic states and analyze their properties in both rock salt and zinc blende structures using ab initio electronic structure methods. In both cases, it is the Sn-sublattice that is doped with the transition metals, as has been the case with experiments performed so far. We find four half-metallic compounds at their optimized cell volumes. Results of exchange interactions and the Curie temperature are presented and analyzed for all the relevant cases. Resistivity calculation based on Kubo-Greenwood formalism shows that the resistivities of these alloys due to transition metal doping of the Sn-sublattice may vary, in most cases, from typical liquid metal or metallic glass value to 2–3 times higher. 25% V-doping of the Sn-sublattice in the rock salt structure gives a very high resistivity, which can be traced to high values of the lattice parameter resulting in drastically reduced hopping or diffusivity of the states at the Fermi level.