Half-Metallic Ferromagnetism in V-Doped FmP Binary Monopnictide Compounds: an Ab Initio Calculations

Abstract

The ab initio calculations of the structural phase stability, magnetic phase stability, and electronic and magnetic properties of the FmP binary monopnictides and the half-metallic ferromagnetic properties of their Fm1−xVxP (for x = 0.25, 0.50, 0.75, and 1)-doped alloys have been assured through the spin-polarized density functional theory (DFT), and they are performed by employing the full-potential linearized augmented plane waves plus local orbitals (FP-L/APW + lo) method that is implemented in the WIEN2k package. The exchange and correlation potential is parameterized by the generated gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) scheme. According to the studies of the magnetic phase stability, the fermium monopnictides (FmP) have a paramagnetic regime, while the ferromagnetic behavior appears when we dope this compound with vanadium. Through the ferromagnetic character of all Fm1−xVxP alloys, the spin-polarized band structures and densities of states exhibit a nearly half-metallic character of Fm0.75V0.25P alloy, whereas Fm0.50V0.50P, Fm0.25V0.75P, and VP compounds showed metallic character. Moreover, the total magnetic moment of the three ternary alloys is mainly contributed by Fm and V elements, where the p-d hybridization reduces the atomic magnetic moment of V element from its free space charge and produces feeble magnetic moments on the nonmagnetic P sites.