First-Principles Computed Electronic and Magnetic Properties of Zincblende Alkaline-Earth Pnictides

Abstract

Employing first-principles electronic structure calculations, we study the magnetic and electronic properties of the XY (X = Mg, Ca, Sr and Y = N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline- earth metal monopnictides are found to be half- metallic with a total spin magnetic moment per formula unit of 1.0 mu(B). In the case of the Mg alloys the p-d hybridization effect is much weaker and only MgN is a half- metal. Electron counting of the bands explains the Slater-Pauling behavior exhibited by the total spin magnetic moment. We also study for these alloys the effect of deformation taking into account both the cases of hydrostatic pressure and tetragonalization keeping constant either the in-plane lattice parameters or the unit cell volume. Even large degrees of deformation only marginally affect the electronic and magnetic properties of these alloys. Finally, we show that this stands also for the rocksalt structure. Our results suggest that alkaline- earth metal monopnictides are promising materials for magnetoelectronic applications.