Study on Mn-doped SrTiO3 with first principle calculation ☆

Abstract The defect formation energies and electronic structures of Mn doped strontium titanate have been studied using CRYSTAL-09 code. The defect formation energies for Mn Sr and Mn Ti, under different chemical potential conditions, have been obtained to determine the way Mn prefers to occupy in the Mn doped SrTiO 3 crystal. From the electronic structures of Mn doped SrTiO 3 , it is shown that Mn Sr cannot change the band gap of SrTiO 3 . However, Mn Ti can effectively reduce the band gap of SrTiO 3 and improve the photocatalysis.