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Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results

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dc.contributor.authorParis, E. C.
dc.contributor.authorGurgel, M. F. C. [UNESP]
dc.contributor.authorBoschi, T. M.
dc.contributor.authorJoya, M. R.
dc.contributor.authorPizani, P. S.
dc.contributor.authorSouza, A. G.
dc.contributor.authorLeite, E. R.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2014-05-20T15:33:37Z
dc.date.available2014-05-20T15:33:37Z
dc.date.issued2008-08-25
dc.description.abstractThe aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy and ab initio calculation reveal a diffuse phase-transition of a tetragonal to a cubic phase. The crystalline models built allowed to calculate electronic properties and to analyze the behavior of the doping element in the structure of the material, which are consistent with the experimental results that indicate the beginning of phase-transition from tetragonal to cubic. (C) 2007 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniversidade Federal da Paraíba (UFPB), CCEN, Dept Chem, BR-58059900 Joao Pessoa, Paraiba, Brazil
dc.description.affiliationUNESP, LIEC, CMDMC, Inst Chem, BR-14800900 Araraquara, SP, Brazil
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), Dept Phys, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUniversidade Federal de São Carlos (UFSCar), LIEC, CMDMC, Dept Chem, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, LIEC, CMDMC, Inst Chem, BR-14800900 Araraquara, SP, Brazil
dc.format.extent157-163
dc.identifierhttp://dx.doi.org/10.1016/j.jallcom.2007.07.107
dc.identifier.citationJournal of Alloys and Compounds. Lausanne: Elsevier B.V. Sa, v. 462, n. 1-2, p. 157-163, 2008.
dc.identifier.doi10.1016/j.jallcom.2007.07.107
dc.identifier.issn0925-8388
dc.identifier.urihttp://hdl.handle.net/11449/42198
dc.identifier.wosWOS:000258076300037
dc.language.isoeng
dc.publisherElsevier B.V. Sa
dc.relation.ispartofJournal of Alloys and Compounds
dc.relation.ispartofjcr3.779
dc.relation.ispartofsjr1,020
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectpolymeric precursorsen
dc.subjecterbiumen
dc.subjectlead titanateen
dc.subjectab initioen
dc.subjectDFTen
dc.titleInvestigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical resultsen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V. Sa
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia - IQARpt
unesp.departmentFísico-Química - IQARpt

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Araraquara - IQAR - Instituto de Química