First-principles study on the surface half-metallicity of CaC in the zinc-blende structure*

We investigate the electronic structure and the surface half-metallicity of CaC in the zinc-blende structure by using the first-principles full-potential linearized augmented plane-wave (FPLAPW) method. It is found that the (1 1 0) surface preserves the half-metallic character of the bulk, while in the case of the (0 0 1) surfaces including the Ca-terminated and C-terminated surfaces the surface states destroy the half-metallicity.