Abstract
Using first-principles method based on density functional theory, we investigated systematically the electronic structure and magnetic properties of N-doped ZnO with and without Zn vacancy. The calculated results indicate that N-doped ZnO is a weak ferromagnet. Interestingly, the ferromagnetic stability can be increased significantly by doping a Zn vacancy. A Curie temperature of about 490K can be expected in N-doped ZnO with a Zn vacancy. The ferromagnetism in N-doped ZnO should be attributed to the hole-mediated double exchange interaction.
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