Half-Metallicity of Wurtzite NiO and ZnO/NiO (0001) Interface: First Principles Simulation

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.