Electronic structure calculations and ground state properties of V4N, FeV3N and VFe3N nitrides and ordered FeV3 and VFe3 compounds

In this work, self-consistent band structure calculations were performed for the nitrides V4N, FeV3N and VFe3N to investigate the influence on the electronic structure and ground state properties of V4N due to the substitution of vanadium atoms by iron atoms. These calculations were done also for the ordered FeV3 and VFe3 compounds (in the FCC structure) to understand clearly the effects of inclusion of nitrogen in such alloys. The linear muffin-tin orbital (LMTO) method was employed and the calculations were performed at several lattice parameters in order to obtain the equilibrium volumes of these compounds. The present calculations show that while FeV3 is nonmagnetic, VFe3 exhibits a ferrimagnetic order with magnetic moments of −0.25μB and 0.77μB at vanadium and iron sites, respectively. Ferromagnetic calculations for V4N, FeV3N and VFe3N give null magnetic moment, that is, the nonmagnetic state is the stable phase of these nitrides and the calculated lattice parameters are 7.52 a.u. for V4N, 7.42 a.u. for FeV3N and 7.04 a.u. for VFe3N. The analysis of the density of states at equilibrium volume and the results for the charge transfer makes clear why these vanadium nitrides are nonmagnetic.