First principles calculation of elastic and magnetic properties of Cr-based full-Heusler alloys

Abstract

We present an ab-initio study of the elastic and magnetic properties of Cr-based full-Heusler alloys within the first-principles density functional theory. The lattice constant, magnetic moment, bulk modulus and density of states are calculated using the full-potential nonorthogonal local-orbital minimum basis (FPLO) code in the Generalized Gradient Approximation (GGA) scheme. Only the two alloys Co2CrSi and Fe2CrSi are half-metallic with energy gaps of 0.88 and 0.55eV in the spin-down channel respectively. We have predicted the metallicity state for Fe2CrSb, Ni2CrIn, Cu2CrIn, and Cu2CrSi alloys. Fe2CrSb shows a strong pressure dependent, e.g. exhibits metallicity at zero pressure and turns into a half-metal at P≥10GPa. The total and partial magnetic moments of these alloys were studied under higher pressure, e.g. in Co2CrIn, the total magnetic moment is almost unchanged under higher pressure up to 500GPa.