Abstract
Using first-principles calculations, we investigate the electronic and magnetic properties of Zn vacancy in ZnO with and without Li-doping. It is found that the Zn vacancy can induce magnetism but the formation energy of the system is high. We also found that the Li-dopant at either the substitutional sites or the interstitial sites and both at two sites can lower the formation energy of Zn vacancy. The total magnetic moments of the system is increased after Li doping at the substitutional site, while it is decreased after Li doping at the interstitial site. In addition, the extended tails of the wave functions of Zn vacancy make long-ranged spin couplings possible. Li atoms at the substitutional sites further stabilize the long-ranged ferromagnetism induced by Zn vacancies. Thus, it is possible to tune the magnetism of ZnO through defect engineering.
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