Phys. Rev. B 62, 15553
(2000)
Ground state of half-metallic zincblende MnAs
S. Sanvito, and Nicola A. Hill
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 Ga 1-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 perform a tight-binding analysis
of the Mn-As bond in the tetrahedral coordination to investigate the nature
of the bonding in diluted magnetic semiconductors.