Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides

Abstract

Simple structures of $\mathrm{Mn}X$ binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion $(X=\mathrm{Sb},$ As, P) by means of the full-potential linearized augmented plane wave (FLAPW) method within the local spin density and generalized gradient approximations. An accurate analysis of the structural, electronic, and magnetic properties reveals that the cubic structure greatly favors the magnetic alignment in these compounds leading to high magnetic moments and nearly half-metallic behavior for MnSb and MnAs. The effect of the anion chemical species is related to both its size and the possible hybridization with the Mn d states; both contributions are seen to hinder the magnitude of the magnetic moment for small and light anions. Our results are in very good agreement with experiment, where available, and show that the generalized gradient approximation is essential to correctly recover both the equilibrium volume and magnetic moment.