First-Principle Study of Electronic and Half-Metallic Ferromagnetic Properties of Vanadium (V)-Doped Cubic BP and InP

In this study, we use the first-principle calculations of density functional theory with gradient generalized approximation of Wu–Cohen to investigate the doping effect of vanadium impurity on structural, electronic and magnetic properties of In_1?x V _x P and B_1?x V _x P alloys at various concentrations x = 0.0625, 0.125 and 0.25. Owing to the metallic nature of majority spin and semiconducting minority spin, the In_1?x V _x P compounds exhibit a half-metallic character with total magnetic moments of 2 μ _B, while the B_1?x V _x P has metallic nature for all concentrations. The results of exchange parameters revealed that exchange coupling between vanadium atoms and the conduction band is ferromagnetic, confirming the magnetic feature of In_1?x V _x P and B_1?x V _x P. From our findings, we have predicted that the In_1?x V _x P alloys seem to be potential materials for spintronics.