First-principles study on the effect of doping ratio of La/Ir co-doping on electronic and magneto-optic properties of SrTiO3

The effects of different doping ratio of La/Ir co -doping on magnetic and optical properties of SrTiO3 (STO) are investigated by first -principles calculations. The average magnetic moments of 2:1-La/Ir-STO and 1:2-La/Ir-STO are 0.67 mu B /supercell and 1.0 mu B /supercell, which increases with the increasing of doping concentration of Ir atoms. The net magnetic moment of 1:1-La/Ir-STO is zero due to the charge compensation of the system. Both the 1:1-La/Ir-STO and 2:1-La/Ir-STO co -doped systems have two obvious absorption peaks, showing good visible light absorption performance, and the 1:1-La/Ir-STO exhibits higher photocatalytic activity than that of 2:1-La/Ir-STO co -doped system.