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Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19283
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dc.contributor.authorStashans, A.es_ES
dc.contributor.authorMaldonado, F.es_ES
dc.date.accessioned2017-06-16T22:03:17Z-
dc.date.available2006-11-17es_ES
dc.date.available2017-06-16T22:03:17Z-
dc.date.submitted08/01/2007es_ES
dc.identifierhttp://dx.doi.org/10.1016/j.physb.2006.11.026es_ES
dc.identifier.isbn9214526es_ES
dc.identifier.otherhttp://dx.doi.org/10.1016/j.physb.2006.11.026es_ES
dc.identifier.urihttp://dspace.utpl.edu.ec/handle/123456789/19283-
dc.description.abstractLanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr0.53Ti0.47O3, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report. © 2006 Elsevier B.V. All rights reserved.es_ES
dc.languageIngléses_ES
dc.subjectelectronic and structural propertyes_ES
dc.subjecthartreees_ES
dc.subjectfock methodes_ES
dc.subjectlanthanumes_ES
dc.subjectmorphotropic phase boundaryes_ES
dc.subjectpztes_ES
dc.titleA quantum mechanical study of La-doped Pb(Zr,Ti)O-3es_ES
dc.typeArticlees_ES
dc.publisherPhysica B: Condensed Matteres_ES
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