Abstract
In this paper we present embedded-cluster calculations onsingly charged and neutral oxygen vacancies (or F centres) in theoxide perovskite BaTiO3. The simulations include Hartree-Focktheory with MP2 corrections and density-functional-theorycalculations for a central quantum defect cluster and apair-potential description of the embedding lattice. All importantdefect-induced lattice distortions are taken into account in thisway. We discuss the possible electronic states of charged F centresand the effects of nearby acceptor-type defects. It is shown thatisolated oxygen vacancies induce electronic deep-gap levels.Scenarios are discussed to account for shallow-gap levels observedexperimentally.
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