Tuning of magnetism of SrTiO3 by site-specific doping

The magnetic properties of Li, Mg, Al and K doped SrTiO3 are systematically investigated using first-principle calculations with hybrid functionals. The spontaneous magnetization for K doping at A site (Sr site) and X doping (X = Li, Mg and Al) at B site (Ti site) was observed. Interestingly, doping X at B site only polarizes the oxygen atoms, while doping K at A site polarizes both oxygen and titanium atoms in opposite directions. The induced magnetic moments increase monotonously with the number of holes introduced by doping. The estimated Curie temperatures TC¯ are much higher than the room temperature which indicates the room temperature ferromagnetism can be realized by hole doping in SrTiO3.