Origin of the Magnetism in Undoped and Mn-Doped In 2 O 3 : A First-Principles Study
The magnetism of undoped and Mn-doped In2O3 has been investigated by employing density functional calculations. For undoped In2O3, a neutral In vacancy in In2O3 leads to the formation of a net moment of 3 μ B, which originates from the strong spin polarization of 2p orbitals of O atoms. While, Mn-doped In2O3 system shows robust ferromagnetism which can be attributed to the p-d hybridization between Mn and their neighboring O atoms. In addition, because two O atoms between the two Mn atoms are removed, the ground state of the system have a transformation from the ferromagnetic to the antiferromagnetic state, which further demonstrates that the ferromagnetism is mediated through the p-d interaction.
KeywordsFirst-principles Electronic structure Magnetic properties Doping
This work was supported by the National Natural Science Foundation of China (Nos. 61564010 and 11304273), the Applied Basic Research Programs for Youths of Yunnan Province (No. 2014FD017), the Key Applied Basic Research Program of Science and Technology Commission Foundation of Yunnan Province (No. 2013FA035), and the Innovative talents of Science and Technology Plan Projects of Yunnan Province (No. 2012HA007).
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