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dc.contributor.authorGurgel, Maria F. C.
dc.contributor.authorMoreira, Mario L.
dc.contributor.authorParis, Elaine C.
dc.contributor.authorEspinosa, Jose W. M.
dc.contributor.authorPizani, Paulo S.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.date.accessioned2014-05-20T15:30:29Z
dc.date.available2014-05-20T15:30:29Z
dc.date.issued2011-03-01
dc.identifierhttp://dx.doi.org/10.1002/qua.22450
dc.identifier.citationInternational Journal of Quantum Chemistry. Hoboken: Wiley-blackwell, v. 111, n. 3, p. 694-701, 2011.
dc.identifier.issn0020-7608
dc.identifier.urihttp://hdl.handle.net/11449/39848
dc.description.abstractThis article reports a theoretical study based on experimental results for barium zirconate, BaZrO3 (BZ) thin films, using periodic mechanic quantum calculations to analyze the symmetry change in a structural order-disorder simulation. Four periodic models were simulated using CRYSTAL98 code to represent the ordered and disordered BZ structures. The results were analyzed in terms of the energy level diagrams and atomic orbital distributions to explain and understand the BZ photoluminescence properties (PL) at room temperature for the disordered structure based on structural deformation and symmetry changes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 694-701, 2011en
dc.format.extent694-701
dc.language.isoeng
dc.publisherWiley-Blackwell
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.sourceWeb of Science
dc.subjectlocalized statesen
dc.subjectdensity functional theoryen
dc.subjectband structureen
dc.subjectsemiconductoren
dc.subjectdisordered soliden
dc.titleBaZrO3 Photoluminescence Property: An Ab Initio Analysis of Structural Deformation and Symmetry Changesen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderWiley-blackwell
dc.contributor.institutionUFG
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.description.affiliationUFG, Dept Chem, BR-75804020 Jatai, Go, Brazil
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), CMDMC, Dept Chem, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUFG, Dept Prod Engn, BR-75700000 Catalao, Go, Brazil
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), Dept Phys, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUNESP, Inst Chem, BR-14801970 Araraquara, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Chem, BR-14801970 Araraquara, SP, Brazil
dc.identifier.doi10.1002/qua.22450
dc.identifier.wosWOS:000285311800015
dc.rights.accessRightsAcesso restrito
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
dc.relation.ispartofjcr2.568
dc.relation.ispartofsjr1,003
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