Ab initio study of oxygen vacancies in BaTiO3

Autor(en): Donnerberg, H
Birkholz, A
Stichwörter: ATOMISTIC SIMULATION; CRYSTALS; EMBEDDED-CLUSTER CALCULATIONS; ENERGY; INTRINSIC POINT-DEFECTS; OXIDES; PEROVSKITE FAMILY; Physics; Physics, Condensed Matter; SC; TRAPPED HOLE BIPOLARONS
Erscheinungsdatum: 2000
Herausgeber: IOP PUBLISHING LTD
Journal: JOURNAL OF PHYSICS-CONDENSED MATTER
Volumen: 12
Ausgabe: 38
Startseite: 8239
Seitenende: 8247
Zusammenfassung: 
In this paper we present embedded-cluster calculations on singly charged and neutral oxygen vacancies (or F centres) in the oxide perovskite BaTiO3. The simulations include Hartree-Fock theory with MP2 corrections and density-functional-theory calculations for a central quantum defect cluster and a pair-potential description of the embedding lattice. All important defect-induced lattice distortions are taken into account in this way. We discuss the possible electronic states of charged F centres and the effects of nearby acceptor-type defects. It is shown that isolated oxygen vacancies induce electronic deep-gap levels. Scenarios are discussed to account for shallow-gap levels observed experimentally.
ISSN: 09538984
DOI: 10.1088/0953-8984/12/38/301

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