First-principles investigations of electronic and magnetic properties of Fe2V1-xCrxSi Heusler alloys

Abstract

Abstract Full-Heusler alloys with chemical formula X2YZ (X and Y being 3d and 4d transition metal elements and Z is p-block element) are interesting intermetallics because of their half metallic and spintronics applications. In this paper, the effect of doping of Cr atom at V-site of full-Heusler Fe2V1-xCrxSi (x=0, 0.5, 1.0) on their electronic and magnetic response is studied using full potential linearized augmented plane wave method. It is observed that Fe2VSi and Fe2V0.5Cr0.5Si does not show half-metallic character while Fe2CrSi alloy shows half-metallicity. We observe increase in total magnetic moment with increasing Cr concentration in Fe2V1-xCrxSi. Further, density of states and energy bands are discussed to interpret the half-metallic character in Fe2V1-xCrxSi.