Ferromagnetism in Rh-doped SnO 2 from first-principles calculation

Abstract

The electronic structures and magnetic properties for Rh-doped SnO 2 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 μ B per Rhodium with a little contribution from the Oxygen atoms surrounding it. The Rh-doped SnO 2 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 SnO 2 matrix. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011