Quantum chemical modelling of polarons and perovskite solid solutions

DC FieldValueLanguage
dc.contributor.authorEglitis, RI
dc.contributor.authorKotomin, EA
dc.contributor.authorBorstel, G
dc.date.accessioned2021-12-23T16:08:32Z-
dc.date.available2021-12-23T16:08:32Z-
dc.date.issued2001
dc.identifier.issn09270256
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/8332-
dc.description2nd International Workshop on Challenges in Predictive Process Simulation (ChiPPS 2000), WANDLITZ, GERMANY, MAY 15-18, 2000
dc.description.abstractFollowing our previous study [J. Phys.: Condens. Matter 10 (1998) 6271] of a single Nb impurity and Nb clusters in KTaO3, we present results of the calculations for a series of perovskite KNb3Ta1-xO3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, 1). The quantum chemical method of the intermediate neglect of the differential overlap (INDO) combined with the large unit cell (LUC) periodic model is used. According to the INDO calculations, Nb impurity becomes off-center in KTaO3 already at the lowest studied concentrations (x = 0.125), in a good agreement with XAFS measurements. We compare our results with previous ab initio FP-LMTO calculations. Quantum chemical calculations confirm the existence of self-trapped electrons in KNbO3: the corresponding lattice relaxation energy is 0.21 eV. We estimate the optical absorption energy to be 0.78 eV. An electron in the ground state occupies a t(2g) orbital of the Nb4- ion. Its orbital degeneracy is lifted by a combination of the breathing and Jahn-Teller (JT) modes when four nearest equatorial 0 atoms are displaced by 1.4% a(o) outwards and two oxygens shift 1% inwards along the z axis. (C) 2001 Elsevier Science B.V. All rights reserved.
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofCOMPUTATIONAL MATERIALS SCIENCE
dc.subjectab initio and semi-empirical calculations
dc.subjectABO(3) perovskites
dc.subjectCORUNDUM CRYSTALS
dc.subjectdefects
dc.subjectDOPED KTAO3
dc.subjectF-CENTERS
dc.subjectFIRST-PRINCIPLES
dc.subjectHARTREE-FOCK CALCULATIONS
dc.subjectINDO
dc.subjectINDO METHOD
dc.subjectKNBO3
dc.subjectMaterials Science
dc.subjectMaterials Science, Multidisciplinary
dc.subjectoptical properties
dc.subjectOPTICAL-PROPERTIES
dc.subjectPARAMETRIZATION
dc.subjectphase transitions
dc.subjectpolarons
dc.subjectSEMIEMPIRICAL CALCULATIONS
dc.titleQuantum chemical modelling of polarons and perovskite solid solutions
dc.typeconference paper
dc.identifier.doi10.1016/S0927-0256(01)00202-6
dc.identifier.isiISI:000170713300010
dc.description.volume21
dc.description.issue4
dc.description.startpage530
dc.description.endpage534
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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