Study on Mn-doped SrTiO3 with first principle calculation

The defect formation energies and electronic structures of Mn doped strontium titanate have been studied using CRYSTAL-09 code. The defect formation energies for MnSr and MnTi, under different chemical potential conditions, have been obtained to determine the way Mn prefers to occupy in the Mn doped SrTiO3 crystal. From the electronic structures of Mn doped SrTiO3, it is shown that MnSr cannot change the band gap of SrTiO3. However, MnTi can effectively reduce the band gap of SrTiO3 and improve the photocatalysis.