The study of magnetic and electronic properties of Ni doped ZnO in low dimensional polar and non-polar surfaces structure by density functional theory

Abstract

The study of ZnO nanostructures is interested because the various types of nanostructures can be easily fabricated. However, the magnetic ground state of Ni-doped ZnO nanostructures can either be ferromagnetic or antiferromagnetic. Therefore, this work used DFT calculation to investigate the ZnO in low dimensional structures in both polar (0001) surfaces and non-polar () surfaces. The two Ni atoms were substituted on the Zn sites. The results show that the polar (0001) surfaces is more stable than the non-polar () surfaces. The energy differences between ferromagnetic states and antiferromagnetic state indicate that the ground states are ferromagnetic except only when the Ni atoms substitute on the slab surface in ZnO polar (0001) surfaces. The total magnetic moments of about 4 µB are found to be contributed by the Ni-3d states in both polar and non-polar surfaces, and the half-metallic behavior is also predicted in the ZnO non-polar () surfaces.