Computer modeling of point defects, impurity self-ordering effects and surfaces in advanced perovskite ferroelectrics

DC FieldValueLanguage
dc.contributor.authorBorstel, G
dc.contributor.authorKotomin, EA
dc.contributor.authorEglitis, RI
dc.contributor.authorHeifets, E
dc.date.accessioned2021-12-23T16:16:21Z-
dc.date.available2021-12-23T16:16:21Z-
dc.date.issued2000
dc.identifier.issn05874246
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/11833-
dc.descriptionInternational Conference on Condensed Matter Physics, JASZOWIEC, POLAND, MAY 17-20, 2000
dc.description.abstractThe calculated optical properties of basic point defects - F-type centers and hole polarons - in KNnO(3) perovskite crystals are used for the interpretation of available experimental data. The results of quantum chemical calculations for perovskite KNbxTa1-xO3 solid solutions are presented for x = 0, 0.125, 0.25, 0.75, and 1. An analysis of the optimized atomic and electronic structure clearly demonstrates that several nearest Nb atoms substituting for Ta in KTaO3 - unlike Ta impurities in KNbO3 - reveal a self-ordering effect, which probably triggers the ferroelectricity observed in KNbxTa1-xO3. Lastly, the (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized using the classical shell model. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.
dc.language.isoen
dc.publisherPOLISH ACAD SCIENCES INST PHYSICS
dc.relation.ispartofACTA PHYSICA POLONICA A
dc.subjectAB-INITIO
dc.subjectATOMISTIC SIMULATION
dc.subjectDOPED KTAO3
dc.subjectF-CENTERS
dc.subjectFIRST-PRINCIPLES
dc.subjectHARTREE-FOCK CALCULATIONS
dc.subjectKNBO3 CRYSTALS
dc.subjectPhysics
dc.subjectPhysics, Multidisciplinary
dc.subjectSCANNING-TUNNELING-MICROSCOPY
dc.subjectSEMIEMPIRICAL CALCULATIONS
dc.subjectSRTIO3
dc.titleComputer modeling of point defects, impurity self-ordering effects and surfaces in advanced perovskite ferroelectrics
dc.typeconference paper
dc.identifier.doi10.12693/APhysPolA.98.469
dc.identifier.isiISI:000165794600004
dc.description.volume98
dc.description.issue5
dc.description.startpage469
dc.description.endpage481
dc.contributor.orcid0000-0002-1667-5104
dc.contributor.orcid0000-0002-8122-6276
dc.contributor.researcheridC-8776-2011
dc.contributor.researcheridB-8070-2013
dc.contributor.researcheridA-6014-2012
dc.publisher.placeAL LOTNIKOW 32-46, 02-668 WARSAW, POLAND
dcterms.isPartOf.abbreviationActa Phys. Pol. A
dcterms.oaStatusgold
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