First-principles study on ferromagnetism in nitrogen-doped In2O3

We report stable room temperature ferromagnetism in nitrogen doped In2O3 (N-In2O3) based on density functional theory. Our investigation on the electronic and magnetic properties of N-In2O3 suggests that N dopant introduces spin-polarized hole states in the band gap generating a total magnetic moment of 1.0 mu(B) per N, which is mainly localized on the doped N atoms. The ferromagnetic interaction in N-In2O3 system is mainly driven by the occurrence of coupling chains between a first N (N1)-2p to a second N (N2)-2p via a bridging In 5p and 4d orbitals. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3176410]