Ground state of half-metallic zinc-blende MnAs

In this paper we investigate theoretically the ground-state NiAs-type structure of MnAs and we compare the magnetic and structural properties with a hypothetical zinc-blende structure. A zinc-blende structure can be obtained, in principle, from the diluted magnetic semiconductor Ga1-xMnxAs in the limit x = 1. Using density-functional calculations within the local spin-density 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-As bond in the tetrahedral coordination to investigate the nature of the bonding in diluted magnetic semiconductors.