  First principles calculations based on density functional theory are
performed to investigate the structural, electronic and magnetic properties of
wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the
half-metallic behavior of wurtzite NiO (w-NiO) retains in the ZnO/NiO (0001)
interface. Through analyses of density of state, charge population and magnetic
moments, we find the half-metallicity is weakened around the interface but
interface effect is quite localized. More over the interface system keeps a
ferromagnetic ground state as bulk w-NiO does. Based on the simulations of
epitaxial growth case, w-NiO is predicted to be a promising candidate of
electrode for the injection of spin polarized currents.
