Origin of the Magnetism in Undoped and Mn-Doped In2O3: 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.