Structural deformation monitored by vibrational properties and orbital modeling in (Pb,Sm)TiO3 systems

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dc.contributor.authorParis, E. C. [UNESP]
dc.contributor.authorGurgel, M. F. C.
dc.contributor.authorJoya, M. R.
dc.contributor.authorCasali, G. P.
dc.contributor.authorPaiva-Santos, C. O. [UNESP]
dc.contributor.authorBoschi, T. M.
dc.contributor.authorPizani, P. S.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniv Nacl Colombia
dc.date.accessioned2014-05-20T15:31:51Z
dc.date.available2014-05-20T15:31:51Z
dc.date.issued2010-01-01
dc.description.abstractPb1-xSmxTiO3 (PST) powders with x varying from 0 to 0.1 were obtained by the polymeric precursor method, a soft chemical route. The vibrational properties relating tetragonal to pseudo-cubic phase transition were studied by Raman spectroscopy. The results obtained showed that the phase transition is extremely dependent upon the samarium content and presents a diffuse behavior. Monitoring of the oxygen 2p and titanium 3d orbitals was performed by the periodic mechanical quantum method, revealing the changes that occur with the distribution and contribution of the hybrid orbitals due to the samarium influence. (C) 2009 Elsevier Ltd. All rights reserved.en
dc.description.affiliationUNESP, Inst Chem, CMDMC, LIEC, BR-14800900 Araraquara, SP, Brazil
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), Dept Chem, CMDMC, LIEC, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUniv Nacl Colombia, Dept Phys, Bogota, Colombia
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), Dept Phys, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Chem, CMDMC, LIEC, BR-14800900 Araraquara, SP, Brazil
dc.description.sponsorshipFAPESQ
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipFinanciadora de Estudos e Projetos (FINEP)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.format.extent12-17
dc.identifierhttp://dx.doi.org/10.1016/j.jpcs.2009.09.012
dc.identifier.citationJournal of Physics and Chemistry of Solids. Oxford: Pergamon-Elsevier B.V. Ltd, v. 71, n. 1, p. 12-17, 2010.
dc.identifier.doi10.1016/j.jpcs.2009.09.012
dc.identifier.issn0022-3697
dc.identifier.urihttp://hdl.handle.net/11449/40889
dc.identifier.wosWOS:000272952300003
dc.language.isoeng
dc.publisherPergamon-Elsevier B.V. Ltd
dc.relation.ispartofJournal of Physics and Chemistry of Solids
dc.relation.ispartofjcr2.207
dc.relation.ispartofsjr0,594
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectOxidesen
dc.subjectChemical synthesisen
dc.subjectAb initio calculationsen
dc.subjectluminescenceen
dc.titleStructural deformation monitored by vibrational properties and orbital modeling in (Pb,Sm)TiO3 systemsen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderPergamon-Elsevier B.V. Ltd
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia - IQARpt
unesp.departmentFísico-Química - IQARpt

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