Half-metallic ferromagnetism of ZnxMn1−xO compounds: A first-principles study

First-principle calculations were performed to investigate the structural, electronic and magnetic properties of ZnxMn1−xO compounds (x = 0.0, 0.25, 0.50, 0.75 and 1.0) in a wurtzite-type structure. The full-potential linearized augmented-plane-wave (FP-LAPW) method was used, as implemented in the WIEN2k code. The analysis of the structural properties shows that the constant increases linearly according to Vegard's law, with the increment of the Zn concentration in the structure, while the bulk modulus increases. The electronic density studies show that the ZnxMn1−xO compounds (x = 0.25, 0.50 and 0.75) have a half-metallic behavior with a magnetic spin polarization of 100% and a magnetic moment of ∼5 μβ/atom-Mn. The ferromagnetic state comes from the hybridization of the Mn-3d and O-2p states that cross the Fermi level. These compounds are good candidates for spintronic applications.