Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

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dc.contributor.authorMoreira, Mário L. [UNESP]
dc.contributor.authorAndrés, Juan
dc.contributor.authorGracia, Lourdes
dc.contributor.authorBeltrán, Armando
dc.contributor.authorMontoro, Luciano A.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Federal de Pelotas (UFPEL)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversitat Jaume i
dc.contributor.institutionLNLS
dc.date.accessioned2014-05-27T11:30:03Z
dc.date.available2014-05-27T11:30:03Z
dc.date.issued2013-07-28
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.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.identifierhttp://dx.doi.org/10.1063/1.4816247
dc.identifier.citationJournal of Applied Physics, v. 114, n. 4, 2013.
dc.identifier.doi10.1063/1.4816247
dc.identifier.file2-s2.0-84882382358.pdf
dc.identifier.issn0021-8979
dc.identifier.scopus2-s2.0-84882382358
dc.identifier.urihttp://hdl.handle.net/11449/76062
dc.identifier.wosWOS:000322539300046
dc.language.isoeng
dc.relation.ispartofJournal of Applied Physics
dc.relation.ispartofjcr2.176
dc.relation.ispartofsjr0,739
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
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.subjectCalculations
dc.subjectCathodoluminescence
dc.subjectElectronic states
dc.subjectElectronic structure
dc.subjectExcited states
dc.subjectQuantum theory
dc.subjectZirconium
dc.subjectBarium compounds
dc.titleQuantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3en
dc.typeArtigo
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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