Computer modelling of point defects in ABO(3) perovskites and MgO

DC FieldValueLanguage
dc.contributor.authorEglitis, RI
dc.contributor.authorKotomin, EA
dc.contributor.authorBorstel, G
dc.date.accessioned2021-12-23T16:07:33Z-
dc.date.available2021-12-23T16:07:33Z-
dc.date.issued2004
dc.identifier.issn09270256
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/7927-
dc.descriptionInternational Conference on Materials for Advanced Technologies, Singapore, SINGAPORE, DEC 07-12, 2003
dc.description.abstractWe present results for basic intrinsic defects: F-type electron centers (0 vacancy which trapped one or two electrons) and hole polarons bound to Mg or K vacancy in ionic MgO and partly covalent KNbO3 perovskite, respectively. We demonstrate that a considerable covalency of the perovskite chemical bonding makes the F-type centers therein much more similar to defects in partly-covalent quartz-type oxides rather than the conventional F centers in alkali halides and ionic MgO. Both one-site (atomic) and two-site (molecular) polarons are expected to coexist in KNbO3 characterized by close absorption energies. Our calculations confirm existence of the self-trapped electron polarons in KNbO3, KTaO3, BaTiO3, and PbTiO3 crystals. The self-trapped electron is mostly localized on B-type ion due to a combination of breathing and Jahn-Teller modes of nearest six oxygen ion displacements. The relevant lattice relaxation energies are typically 0.2-0.3 eV, whereas the optical absorption energies 0.7-0.8 eV, respectively. According to our calculations, the absorption energy of a bound electron polaron in KNbO3 by 0.1 eV exceeds that for the self-trapped electron polaron and equals 0.88 eV. (C) 2004 Elsevier B.V. All rights reserved.
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofCOMPUTATIONAL MATERIALS SCIENCE
dc.subjectABO(3) perovskites
dc.subjectALKALINE-EARTH OXIDES
dc.subjectCRYSTALS
dc.subjectDOPED KTAO3
dc.subjectELECTRON POLARONS
dc.subjectEXCITONS
dc.subjectF centers
dc.subjectHARTREE-FOCK CALCULATIONS
dc.subjecthole polarons
dc.subjectKNBO3
dc.subjectMaterials Science
dc.subjectMaterials Science, Multidisciplinary
dc.subjectOPTICAL-ABSORPTION
dc.subjectquantum chemical calculations
dc.subjectSEMIEMPIRICAL CALCULATIONS
dc.subjectV-TYPE CENTERS
dc.titleComputer modelling of point defects in ABO(3) perovskites and MgO
dc.typeconference paper
dc.identifier.doi10.1016/j.commatsci.2004.02.030
dc.identifier.isiISI:000223121500030
dc.description.volume30
dc.description.issue3-4
dc.description.startpage376
dc.description.endpage382
dc.contributor.orcid0000-0002-8122-6276
dc.contributor.orcid0000-0002-8772-257X
dc.contributor.researcheridA-6014-2012
dc.contributor.researcheridB-8070-2013
dc.publisher.placePO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
dcterms.isPartOf.abbreviationComput. Mater. Sci.
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