Ground state of half-metallic zinc-blende MnAs

In this paper we investigate theoretically the ground-state NiAs-type struc ture of MnAs and we compare the magnetic and structural properties with a h ypothetical zinc-blende structure. A zinc-blende structure can be obtained, in principle, from the diluted magnetic semiconductor Ga1-xMnxAs in the li mit x = 1. Using density-functional calculations within the local spin-dens ity approximation, we show that the zinc-blende structure, although showing half metallic behavior that is very attractive for spintronics, cannot be stabilized at equilibrium. We per-form a right-binding analysis of the Mn-A s bond in the tetrahedral coordination to investigate the nature of the bon ding in diluted magnetic semiconductors.