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

摘要

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 In1-xVxP and B1-xVxP 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 In1-xVxP compounds exhibit a half-metallic character with total magnetic moments of 2 mu(B), while the B1-xVxP 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 In1-xVxP and B1-xVxP. From our findings, we have predicted that the In1-xVxP alloys seem to be potential materials for spintronics.