First-principles study on the half-metallicity of zinc-blende CrP(110) surface

We have investigated the half-metallicity and magnetism at the (I 10) surface of CrP by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). From the calculated local density of states (LDOS), we found that the (I 10) surface of CrP preserves the half-metallicity, but the band gaps (similar to 1.1 eV) of the minority states for the surface Cr and P atoms are much reduced from the bulk value (similar to 1.9 eV). The magnetic moment of the P is coupled antiferromagnetically to that of the Cr. The magnetic moment of surface Cr atom is calculated to be 3.3 1 p,3 which is increased by 10% compared to the bulk value, 3.00 mu(B). (c) 2006 Elsevier B.V. All rights reserved.