Half-metallic NiO in zinc-blende structure from ab initio calculations

Abstract

Structural and electronic properties of NiO in the zinc-blende (zb) structure have been studied by ab initio calculations based on density functional theory. The results show that zb-NiO has a half-metallic band structure and its lattice constant is compatible to that of wide gap semiconductors such as SiC, GaN, and ZnO. The half-metallic character can survive the in-plane strain from the wide gap semiconductor substrates. Thus, our calculations indicate that NiO can be a potential half metal for these wide gap semiconductors for spin injection. © 2008 American Institute of Physics.