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 μB 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.