1×3-ZnO/MnO multilayer ab-initio study

摘要

Relaxation structural and spin polarized density band structure calculations using full potential-linearized augmented plane wave (FP-LAPW) method have been performed for study the structural, electronic and magnetic properties of 1×3-ZnO/MnO multilayer. We found that the multilayer have a half-metallic ferromagnetic behavior with a spin polarization of 100% of the conduction carriers and a magnetic moment of 5.0 μ_β/atom-Mn. This half-metallic ferromagnetic character come from the hybridization of the metallic Mn-3d and nonmetallic O-2p orbitals. The multilayer is a good candidate for applications in the diluted magnetic semiconductor field.