Ferromagnetism in Rh-doped SnO2 from first-principles calculation

The electronic structures and magnetic properties for Rh-doped SnO2 crystals have been investigated by density functional theory. The results demonstrate a magnetic moment, which mainly arises from d orbital of Rhodium, of 1.0 mu (B) per Rhodium with a little contribution from the Oxygen atoms surrounding it. The Rh-doped SnO2 system exhibits half-metallic ferromagnetism with high Curie temperature. Several doped configurations calculations show that there are some robust ferromagnetic couplings between these local magnetic moments. The p-d hybridization mechanism is responsible for the predicted ferromagnetism. These results suggest a recipe obtaining promising dilute magnetic semiconductor by doping nonmagnetic elements in SnO2 matrix.