First-principles investigations of electronic and magnetic properties of Fe₂V_1-xCr_xSi Heusler alloys

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 Fe₂V_1-xCr_xSi (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 Fe₂V_0.5Cr_0.5Si does not show half-metallic character while Fe₂CrSi alloy shows half-metallicity. We observe increase in total magnetic moment with increasing Cr concentration in Fe₂V_1-xCr_xSi. Further, density of states and energy bands are discussed to interpret the half-metallic character in Fe₂V_1-xCr_xSi. (paper)