Magnetic properties in carbon-doped In2O3: A density functional theory investigation

Abstract The electronic structure and magnetic properties of C-doped In 2 O 3 were studied through first-principles calculations. Eight different doping configurations of two C atoms doped In 2 O 3 were considered. It was found that the magnetic state is related to the distance between the two doped C atoms. At appropriate C–C distance, the doping system shows ferromagnetism and produces a total moment of 4.02μ B , which is attributed to the p–p coupling between the C-2p, O-2p and In-5p near the Fermi level. Our calculated results give a good explanation for the experimentally observed ferromagnetism in C-doped In 2 O 3 .