Abstract
Based on density functional theory, this paper systematically calculated the effects of different Mo doping concentrations and neutral intrinsic defects on the electronic structure and magnetic properties of Mo-doped In2O3 (IMO) systems. Studies have shown that the magnetic properties of the IMO system are mainly derived from the hybridization of doped Mo atoms and neighboring O atoms, and as the Mo doping concentration increase, the total magnetic moment of the IMO system also increases, and the magnetic properties increase. In the same configuration, VO, Oi, VIn, and Ini were introduced, and the magnetization energies were 107.29 meV, 2.21 meV, 0.24 meV and-703.72 meV, respectively. Except for the system containing Ini, it transformed into an antiferromagnetic ground state, Others still exhibit ferromagnetic coupling, which shows that different intrinsic defects have a regulatory effect on doping magnetism.
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