First-principles simulations of ferroelectric oxides

DC FieldValueLanguage
dc.contributor.authorPostnikov, AV
dc.contributor.authorEglitis, RI
dc.contributor.authorCaciuc, V
dc.contributor.authorBorstel, G
dc.date.accessioned2021-12-23T16:09:51Z-
dc.date.available2021-12-23T16:09:51Z-
dc.date.issued2000
dc.identifier.issn00150193
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/9027-
dc.description9th European Meeting on Ferroelectricity (EMF-9), PRAGUE, CZECH REPUBLIC, JUL 12-16, 1999
dc.description.abstractProblematics, choice of adequate calculational scheme and obtained results in the first-principles simulations of potassium niobate (in different ferroelectric phases), pure and Li-doped potassium tantalate, and lithium niobate are discussed. The ferroelectric instability zone-center TO phonons, and crystallographic as well as optical characteristics of defects are concentrated on. For intrinsic defects, F centers (associated with O vacancies) and bound hole polarons (trapped by K vacancies) in KNbO3 are discussed. In Li-doped KTaO3, the interaction energies between substitutional impurities at adjacent K sites, which undergo different patterns of off-center displacements, are estimated. For LiNbO3, the frequencies and eigenvectors of Gamma TO phonons in all symmetry modes have been calculated.
dc.language.isoen
dc.publisherTAYLOR & FRANCIS LTD
dc.relation.ispartofFERROELECTRICS
dc.subjectCRYSTALS
dc.subjectDEPENDENCE
dc.subjectHARTREE-FOCK CALCULATIONS
dc.subjectIMPURITIES
dc.subjectKNBO3
dc.subjectLI-DOPED KTAO3
dc.subjectLINBO3
dc.subjectLITHIUM-NIOBATE
dc.subjectMaterials Science
dc.subjectMaterials Science, Multidisciplinary
dc.subjectoptical absorption
dc.subjectPARAMETRIZATION
dc.subjectPHONONS
dc.subjectPhysics
dc.subjectPhysics, Condensed Matter
dc.subjectrelaxation
dc.subjectvacancies
dc.titleFirst-principles simulations of ferroelectric oxides
dc.typeconference paper
dc.identifier.doi10.1080/00150190008016040
dc.identifier.isiISI:000088137800006
dc.description.volume236
dc.description.issue1-4
dc.description.startpage47
dc.description.endpage58
dc.contributor.orcid0000-0002-4814-2417
dc.contributor.researcheridH-8649-2013
dc.contributor.researcheridA-6014-2012
dc.identifier.eissn15635112
dc.publisher.place2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
dcterms.isPartOf.abbreviationFerroelectrics
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