Magnetism of zinc blende CrP(001) surface

The spin-polarized full potential linearized augmented plane wave (FLAPW) method in the generalized gradient approximation (GGA) is carried out for investigation on the magnetism of the zinc-blende CrP( 0 0 1) surface. We found that the Cr-terminated surface retains the half-metallic character, while the half-metallicity is destroyed for the P-terminated surface due to surface states, which originate from p electrons. The magnetic moment of Cr at the surface (sub-surface) is found to be enhanced (reduced) compared to that of the bulk-like Cr atom. (c) 2006 Elsevier B.V. All rights reserved.