LAUSR

Abstract In present work the structural, electronic and optical properties of Pure and Mg-doped SrTiO3 perovskites are calculated via implementing density functional theory calculation. To explore these properties, ultra-soft pseudo-potential (USP) and generalized gradient approximation (GGA) is used. The inclusion of Mg at the Sr site in SrTiO3 not only affects the electronic band structure through generating new gamma points but also band gap increases from 1.788 eV to 1.866 eV. The introduction of Mg is well explained by the partial and total density of states which is affected by incorporating dopant in pure SrTiO3. Optical properties also affected by doping. The absorption edge shifted towards lower value from 0.37 eV to 0.06 eV as Mg-doped in the pure SrTiO3 that represented a red shift. The refractive index increases by doping as of 2.49 to 2.52.The doping of Mg in SrTiO3 affects positively in electronic and optical properties and makes this material a very interesting candidate for optical devices.