The First-principles Calculations on the Half-metallic Properties of (001) and (110) Surfaces of Zinc-blende YC

We investigated the half-metallicity and magnetism at the (001) and (110) surfaces of YC in zinc-blende structure by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. From the calculated local density of states, we found that neither (001) nor (110) surface preserves the half-metallicity. While the magnetic moment of Y atom in the YC bulk is $0.116{\mu}_B$, it is $0.057{\mu}_B$ at the topmost layer of Y-terminated (001) surface. On the contrary, C-terminated (001) YC surface exhibits stronger magnetism than the bulk structure; the calculated magnetic moment on topmost C atom is $1.084{\mu}_B$, while that of C atom in the bulk structure is $0.423{\mu}_B$. The magnetic properties of the non-polar (110) YC surface are slightly enhanced as compared with the bulk structure.