The lattice distortion effect for zinc-blende CrAs and CrSb

We investigated the stability of the ferromagnetism of CrAs and CrSb in the zinc-blende structure against the lattice distortion, systematically. A calculation within the generalized gradient approximation using a full potential linearized augmented plane wave method was performed. We compared the ferromagnetic state and the antiferromagnetic state assuming tetragonal distortion with the lattice constants a and c changing independently and determined the spin polarization ratio in the ferromagnetic phase. The result shows that complete spin polarization (half-metallic ferromagnetism) remains stable even in the presence of large tetragonal distortion. On the other hand, our calculation shows that two monolayers of CrAs is enough to produce a half-metallic state in the CrAs/GaAs multilayer. Thus, the present result suggests that the half-metallic nature persists in various atomic-scale superlattices made of distorted CrAs or CrSb.