Sunday, May 19, 2013

1305.3391 (V. Wang et al.)

Roles of oxygen vacancies on ferromagnetism in Ni doped In2O3: A hybrid
functional study

V. Wang, C. -Y. You, H. -P. He, D. -M. Ma, H. Mizuseki, Y. Kawazoe
The roles of oxygen vacancy on the electronic and magnetic properties of Ni doped In2O3 have been studied by first-principles calculations based on hybrid functional theory. Our results predicted that the Ni-doped In2O3 system displays a ferromagnetic semiconducting character. However, the presence of oxygen vacancy results in antiferromagnetic coupling between the neighboring Ni pair bridged by oxygen vacancy. The antiferromagnetic coupling is found to arise from the predomi- nant role of superexchange due to the strong Ni 3d-O 2p hybridization. Consequently, the oxygen vacancies play a key role in the lower saturation magnetization of Ni:In2O3 polycrystalline sample observed in the experiments.
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