We have calculated the energy band structure of spin-polarized electronic in Zn15Y1O16 and Zn14Y1O16 and the formation energy of Zn10Y4O16 in the ferromagnetical and antiferromagnetical state by the linear augmented plane wave based on the local density approximation. The results show that the Y doped ZnO film may be ferromagnetic and Zn vacancy (VZn) is the origin of ZnO thin film with Y doping.
The magnetism of Y doped ZnO film was calculated by using an accurate full-potential linerized plane-wave and supercell method. To analyzing the results, we find that: The ZnO film containing Zn vacancies is magnetic and the origin of magnetism is Zn vacancies; The Y ions in Y doped ZnO film is +3 and non-magnetic; The formation energy of Zn vacancies in the Y doped ZnO film is smaller than in the ZnO film, so Y favors the formation of VZn; The Y doped ZnO film containing Zn vacancies is magnetic.
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