Density-functional study on the robust ferromagnetism in rare-earth element Yb-doped SnO2

So far, little has been known about the ferromagnetism induced by p–f hybridization. We investigate the magnetic properties of Yb-doped SnO2 by first-principles calculations. We find that the doped system favors the ferromagnetic state and a room-temperature ferromagnetism can be expected in it. The origin of ferromagnetism can be attributed to the p–f hybridization between Yb impurity and its surrounding oxygen atoms. The formation energy of defect complex is calculated and the magnetic mediation of intrinsic vacancies is studied. Our results reveal that the formation energy of the defect complex with Sn vacancy is about 7.3 eV lower in energy than that with oxygen vacancy. This means Sn vacancy is much easier to form than oxygen vacancy in the presence of Yb substitution. The ferromagnetism of the doped system is greatly enhanced in the presence of Sn vacancies. - Highlights: • Room-temperature ferromagnetism can be expected in Yb-doped SnO2. • The origin of ferromagnetism can be attributed to the p–f hybridization between Yb and O atoms. • Oxygen vacancies are much hard to form and contribute little to the ferromagnetism. • Sn vacancies are easy to form under oxygen-rich condition and stabilize the ferromagnetism effectively