Half-metallic zinc-blende pnictides in real environments

The structural stability of half-metallic zinc-blende pnictides and the robustness of their half-metallic ferromagnetism in the presence of tetragonal and orthorhombic crystalline deformations are studied using a full-potential linear augmented plane wave method within the density-functional theory. The total energies of zinc-blende MnAs, CrAs, and CrSb are proved to increase with deformation increase, in contrast to those of other zinc-blende half-metallic pnictides, and therefore these three are stable against the deformations but the others are not. This is consistent with the experimental fact that only these three have been fabricated. On the other hand, the half-metallic ferromagnetism of the latter two is proved to be robust enough to survive large crystal deformations. This implies that half-metallic ferromagnetism may be achieved experimentally even in substantially deformed zinc-blende ultrathin films or layers of CrAs and CrSb in real environments.