Electronic Structures, Magnetism, and Half-Metallicities of CrAs

We investigated the half-metallicity and magnetism at the (110) surface of zinc-blende CrAs by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). It is found that the CrAs(110) surface keeps the half-metallicity from the calculated local density of states (LDOS). The band gaps (~1.2 ev) of the minority states for the surface Cr and As atoms were reduced from the bulk value (~1.7 eV). The magnetic moment (3.27 mu_B) of surface Cr atom was enhanced from the bulk value (3.00 mu_B)