Abstract
The electronic structures of ZnO were calculated by using a accurate full-potential linerized plane-wave and supercell method. To research on the influence of the intrinsic defects such as O vacancies and Zn vacancies on the magnetism of ZnO thin film, we built 2x2x2 supercells of ZnO, Zn16O15 and Zn15O16. The results indicate that the pure ZnO and ZnO with O vacancies are non-magnetic, but ZnO with Zn acancies is magnetic. The magnetism originates from the spin-polarized O atoms around the Zn vacancy. We can draw a conclusion that Zn vacancies are the origin of magnetism in ZnO films.
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