Electronic structure of electron dopedSrTiO3:SrTiO3−δandSr1−xLaxTiO3 (original) (raw)

Electronic structures of electron-doped SrTiO 3Ϫ␦ and Sr 1Ϫx La x TiO 3 have been investigated within the ab initio band-structure approach using a supercell containing eight basic units. A small amount of electron doping is found to drive SrTiO 3 metallic, with the Fermi level moving into the conduction band in both the systems. Clustering of oxygen vacancies in the case of SrTiO 3Ϫ␦ gives rise to distinct non-rigid-band-like evolution of the electronic structure, trapping doped charge carriers in midgap states; similar effects are not observed for Sr 1Ϫx La x TiO 3 , explaining the difference in the Hall measurements of these two closely related compounds. ͓S0163-1829͑98͒01404-0͔