Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2

Based on first-principles calculations, we have studied the occurrence of spin polarization in the magnetic metal oxide SnO2 doped with nonmagnetic nitrogen (N) impurities. It was found that the local magnetic moments are localized mainly on the N dopant, causing a total moment of 0.95μB0.95μB per cell. The long-range magnetic coupling of N-doped SnO2 may be attributed to a p–pp–p coupling interaction between the N impurity and host valence states.