Effect of doping concentration on electronic, magnetic and optical properties of (Fe, Mn) co-doped SrTiO3: A first-principles study

The electronic structure, magnetic and optical properties of (Fe, Mn) co-doped SrTiO3 with varying doping concentrations are investigated using first-principles calculation. The results show that there exhibits an antiferromagnetic (AFM) to ferromagnetic (FM) phase transition with increasing doping concentration. The SrTi1-2xFexMnxO3 shows a magnetic half-metallic character with the doping concentration x = 0.25, which is ascribed to the excitation of the O-2p states into the conduction band. The optical absorption spectra of codoped STO show obvious red-shift after doping, indicating that it could be taken as a potential candidate for optoelectronic materials.