Large-scale modelling of the phase transitions in KTa1-xNbxO3 perovskite solid solutions
DC Element | Wert | Sprache |
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dc.contributor.author | Eglitis, RI | |
dc.contributor.author | Fuks, D | |
dc.contributor.author | Dorfman, S | |
dc.contributor.author | Kotomin, EA | |
dc.contributor.author | Borstel, G | |
dc.date.accessioned | 2021-12-23T16:19:14Z | - |
dc.date.available | 2021-12-23T16:19:14Z | - |
dc.date.issued | 2002 | |
dc.identifier.issn | 13698001 | |
dc.identifier.uri | https://osnascholar.ub.uni-osnabrueck.de/handle/unios/13049 | - |
dc.description | Symposium on Advanced Materials for Microelectronics held at the Spring Meeting of the E-MRS, STRASBOURG, FRANCE, JUN 18-21, 2002 | |
dc.description.abstract | We use quantum chemical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism for a large-scale modelling of the atomic and electronic structure of KNbxTa1-xO3 (KTN) perovskite solid solutions. Results for periodic defect models (large unit cell) of 40 and 320 atoms are compared with 135-atom INDO cluster calculations. Periodic Nb impurities in KTaO3 reveal clear off-center displacement beginning with the smallest calculated concentrations, so does an isolated Nb impurity in a cluster INDO calculation. The magnitude of Nb off-center displacement is close to the X-ray-absorption fine-structure observation (0.27a.u.). In contrast, Ta impurities in KNbO3 always remain on-center, due to higher ionicity of Ta as compared to Nb atom. Using the calculated energy gain due to the off-center displacements of Nb atoms for several concentrations of Nb in KTN, we construct the non-empirical Ginzburg-Landau-type functional for the excess energy. The coefficients of this functional are concentration dependent. This dependence allows to define the type of the concentration-induced phase transition in KTaO3 alloyed by Nb. (C) 2002 Elsevier Science Ltd. All rights reserved. | |
dc.language.iso | en | |
dc.publisher | ELSEVIER SCI LTD | |
dc.relation.ispartof | MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | |
dc.subject | ABO(3) perovskites | |
dc.subject | CENTERS | |
dc.subject | CORUNDUM CRYSTALS | |
dc.subject | DOPED KTAO3 | |
dc.subject | Engineering | |
dc.subject | Engineering, Electrical & Electronic | |
dc.subject | FIRST-PRINCIPLES | |
dc.subject | HARTREE-FOCK CALCULATIONS | |
dc.subject | INDO method | |
dc.subject | KNBO3 | |
dc.subject | KTN solid solutions | |
dc.subject | Materials Science | |
dc.subject | Materials Science, Multidisciplinary | |
dc.subject | PARAMETRIZATION | |
dc.subject | Physics | |
dc.subject | Physics, Applied | |
dc.subject | Physics, Condensed Matter | |
dc.subject | PRESSURE | |
dc.subject | PURE | |
dc.subject | SEMIEMPIRICAL CALCULATIONS | |
dc.title | Large-scale modelling of the phase transitions in KTa1-xNbxO3 perovskite solid solutions | |
dc.type | conference paper | |
dc.identifier.doi | 10.1016/S1369-8001(02)00097-5 | |
dc.identifier.isi | ISI:000181760000014 | |
dc.description.volume | 5 | |
dc.description.issue | 2-3 | |
dc.description.startpage | 153 | |
dc.description.endpage | 157 | |
dc.contributor.orcid | 0000-0002-8122-6276 | |
dc.contributor.orcid | 0000-0002-8772-257X | |
dc.contributor.researcherid | B-8070-2013 | |
dc.contributor.researcherid | A-6014-2012 | |
dc.publisher.place | THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND | |
dcterms.isPartOf.abbreviation | Mater. Sci. Semicond. Process |
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