Electronic structure calculations of some Cr based spintronic half Heusler alloys

Abstract

Several XYZ materials with X and Y as 3d and 4d transition metal elements offer half-metallic magnetic properties. In such half-metallic materials there is a band gap at the Fermi energy for the minority spin channel, but not for the majority spin channel. In this work, we present the energy bands and density of states of half-Heusler alloys namely, KCrZ (where Z=S, Se and Te) using first principles full potential linearized augmented plane wave method by applying PBEsol approach of generalised gradient approximation. It is seen that these compounds show half-metallic character with large magnetic moment of about 5.0 μB Density of states and energy bands are analysed to discuss about the origin of large values of spin moment in such compounds.