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dc.contributor.authorMoreira, Mário L.-
dc.contributor.authorAndrés, Juan-
dc.contributor.authorGracia, Lourdes-
dc.contributor.authorBeltrán, Armando-
dc.contributor.authorMontoro, Luciano A.-
dc.contributor.authorVarela, José Arana-
dc.contributor.authorLongo, Elson-
dc.identifier.citationJournal of Applied Physics, v. 114, n. 4, 2013.-
dc.description.abstractFirst-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** and triplet t**) electronic states were built from zirconium displacement of 0.2 Å in {001} direction. Each ground and excited states were characterized by the correlation of their corresponding geometry with electronic structures and Raman vibrational frequencies which were also identified experimentally. A kind of optical polarization switching was identified by the redistribution of 4dz2 and 4dxz (Zr) orbitals and 2pz O orbital. As a consequence, asymmetric bending and stretching modes theoretically obtained reveal a direct dependence with their polyhedral intracluster and/or extracluster ZrO6 distortions with electronic structure. Then, CL of the as-synthesized BaZrO3 can be interpreted as a result of stable triplet excited states, which are able to trap electrons, delaying the emission process due to spin multiplicity changes. © 2013 AIP Publishing LLC.en
dc.subjectAsymmetric bending-
dc.subjectExcited electronic state-
dc.subjectFirst-principles calculation-
dc.subjectMicrowave-assisted hydrothermal-
dc.subjectOptical polarization switching-
dc.subjectQuantum mechanical model-
dc.subjectSpin multiplicity-
dc.subjectStretching modes-
dc.subjectElectronic states-
dc.subjectElectronic structure-
dc.subjectExcited states-
dc.subjectQuantum theory-
dc.subjectBarium compounds-
dc.titleQuantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3en
dc.contributor.institutionUniversidade Federal de Pelotas (UFPEL)-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversitat Jaume i-
dc.description.affiliationINCTMN, Physical and Mathematics Institute (IFM) Universidade Federal de Pelotas Campus Universitário Capão Do Leão, s/no. Caixa Postal 354, CEP 96010-900, Pelotas, RS-
dc.description.affiliationINCTMN Department of Physical Chemistry Chemistry Institute Unesp - Universidade Estadual Paulista, Prof. Francisco Degni Street, s/no, Quitandinha, Araraquara, SP 14800-900-
dc.description.affiliationDepartament de Química Física i Analítica Universitat Jaume i Campus Del Riu Sec, Castelló E-12071-
dc.description.affiliationLME LNLS, Rua Giuseppe Máximo Scolfaro, 10.000 Pólo II de Alta Tecnologia, Campinas, SP-
dc.description.affiliationUnespINCTMN Department of Physical Chemistry Chemistry Institute Unesp - Universidade Estadual Paulista, Prof. Francisco Degni Street, s/no, Quitandinha, Araraquara, SP 14800-900-
dc.rights.accessRightsAcesso restrito-
dc.relation.ispartofJournal of Applied Physics-
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