Electronic and magnetic structures of Zn vacancies on the wurtzite ZnO(1120) surface

초록

We present ab initio calculations on electronic structures and magnetic properties of Zn and O vacancies on the (112̄0) surface of hexagonal ZnO. We found that a finite magnetic moment is induced by Zn vacancies, but not by O vacancies. Projected density of states reveal that the induced magnetic moment is largely contributed by three O atoms adjacent to the Zn vacancy. This suggests that surface Zn vacancy is a possible source of ferromagnetism observed in thin films and nanoparticles of ZnO.