Wurtzite NiO: A potential half-metal for wide gap semiconductors

Abstract

Calculations based on spin density functional theory (DFT), with and without on-site Coulomb and exchange term (U-J), were performed to study the structural and electronic properties of wurtzite NiO (w-NiO). A small hole pocket in the majority spin was found at the point in the band structure calculated with pure DFT. However, when a moderate value of U-J was included, it became half-metallic. With U-J=7.0 eV, w-NiO remains half-metallic when its lattice constant a is compressed to match that of SiC (3.09 Å) or stretched to match that of ZnO (3.28 Å), suggesting that w-NiO is a promising half-metallic electrode for these technologically important wide gap semiconductors in spintronic applications. © 2006 American Institute of Physics.