Half-metallicity of wurtzite NiO and w-NiO/ZnO (0001) interface: First principles simulation

First principles calculations based on density functional theory (DFT) are performed to investigate the structural, electronic and magnetic properties of wurtzite NiO (w-NiO) and w-NiO/ZnO (0001) interface. By applying DFT+U method we discover that wurtzite NiO retains the half-metallic behavior in the w-NiO/ZnO (0001) heterostructure. Through analyses of density of state, charge population and magnetic moments, we find the half-metallicity is weakened around the interface but the interface effect is quite localized. More over the interface configuration 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 for electrode injecting spin polarized currents.