Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides - art. no. 085204

Simple structures of MnX binary compounds, namely hexagonal NiAs and zincbl ende, are studied as a function of the anion (X=Sb,As, P) by means of the f ull-potential linearized augmented plane wave (FLAPW) method within the loc al spin density and generalized gradient approximations. An accurate analys is of the structural, electronic, and magnetic properties reveals that the cubic structure greatly favors the magnetic alignment in these compounds le ading to high magnetic moments and nearly half-metallic behavior for MnSb a nd MnAs. The effect of the anion chemical species is related to both its si ze 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 avai lable, and show that the generalized gradient approximation is essential to correctly recover both the equilibrium volume and magnetic moment.