Vacancy induced magnetism in SrTiO3

Vacancy-induced magnetism in perovskite SrTiO3 is investigated by ab initio calculations and magnetic measurements. The calculations of the generalized gradient approximation (GGA), the local density approximation (LDA) and the local density approximation with on-site effect U (LDA+U) methods show that stoichiometric SrTiO3 is nonmagnetic. The GGA calculated results indicate that Ti or O vacancy could induce magnetism rather than Sr vacancy. The LDA and LDA+U calculations show that the Ti vacancy could induce magnetism, while Sr and O vacancies couldn't. The experimental results confirm that SrTiO3 nanocrystalline powders exhibit room-temperature ferromagnetism (FM) and the magnetic moment results from cation vacancies. ► The possible ferromagnetism (FM) in perovskite SrTiO3 is investigated. ► The vacancy could induce the magnetism in perovskite materials. ► Theoretical and experimental results indicated that cation vacancy could induce the FM.