Magnetism mechanism in ZnO and ZnO doped with nonmagnetic elements X (X = Li, Mg, and Al): A first-principles study

Abstract

First-principles calculations are performed to study the magnetism mechanism in undoped ZnO and ZnO doped with nonmagnetic elements X (X = Li, Mg, and Al). In undoped ZnO, it is found that the Zn vacancy is spin-polarized with a magnetic moment of 1.54 μB. The ferromagnetic coupling between two Zn vacancies is favorable in energy and a band coupling model is used to explain the magnetic coupling. In ZnO doped with nonmagnetic elements X, the magnetism is also attributed to the presence of Zn vacancies. The introduction of X reduces the formation energy of Zn vacancy and stabilizes it to some extent.