AcomparativeabinitiostudyofbulkandsurfaceoxygenvacanciesinPbTiO 3 , PbZrO 3 andSrTiO 3 perovskites

a b s t r a c t Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation,chargeredistribution,andpositionsofdefectenergylevelswithinthebandgaparecompared. Itisshownthatthedifferenceinthechemicalcompositionofhostmaterialsleadstoquitedifferentdefect properties. '2009ElsevierLtd.Allrightsreserved.