The effect of substitution of Cr impurities at the In sites on the structural, electronic and magnetic properties of InSb: a DFT study within mBJ potential

In this work, we have investigated the structural, electronic and magnetic properties of In-1 (-) xCrxSb alloys in zinc blende at concentrations x = 0.125, 0.25, 0.50, 0.75, 0.875 and 1. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchange-correlation potential is treated by the generalized gradient approximation GGA-WC and the improved TB-mBJ approach. The calculated structural parameters of InSb are in good agreement with the available theoretical and experimental data. The ternary In-1 (-) xCrxSb alloys show half-metallic ferromagnetic behavior with a spin polarization of 100% at the Fermi level. The total magnetic moments are 3 mu B for all compounds and the interaction is antiferromagnetic between Cr-Sb and Sb-In sites. These materials are half-metallic ferromagnets, and they can be potential candidates for spintronic applications.