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dc.contributor.authorGurgel, Maria F. C.-
dc.contributor.authorParis, Elaine C.-
dc.contributor.authorEspinosa, Jose W. M.-
dc.contributor.authorPaiva-Santos, Carlos O.-
dc.contributor.authorLeite, Edson R.-
dc.contributor.authorSouza, Antonio G.-
dc.contributor.authorVarela, José Arana-
dc.contributor.authorLongo, Elson-
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 813, n. 1-3, p. 33-37, 2007.-
dc.description.abstractSamarium doped PbTiO3 (PT:Sm) and pure PbTiO3 (PT) powders were obtained by polymeric precursor method. These powders were characterized by X-ray diffraction (XRD) and theoretical calculations using the CRYSTAL98 program. The effect of the samarium atom is taken into account only indirectly. The experimental models were compared with the cubic (ideal) and tetragonal theoretical models. The structure deformations existent in the experimental compounds were analyzed from the tiny structural differences that lead to perturbations in the crystal orbital splittings. This paper proposes an efficient alternative methodology for defining structural distortions. (c) 2007 Elsevier B.V. All rights reserved.en
dc.publisherElsevier B.V.-
dc.sourceWeb of Science-
dc.subjectAb initiopt
dc.subjectlead titanatept
dc.subjectJahn-Teller effectpt
dc.titleJahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approachen
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)-
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)-
dc.description.affiliationUNESP, Inst Chem, CMDMC, LIEC, BR-14800900 Araraquara, SP, Brazil-
dc.description.affiliationUniv Fed Paraiba, Dept Chem, CCEN, BR-58059900 Joao Pessoa, Paraiba, Brazil-
dc.description.affiliationUniv Fed Sao Carlos, Dept Chem, CMDMC, LIEC, BR-13565905 Sao Carlos, SP, Brazil-
dc.description.affiliationUnespUNESP, Inst Chem, CMDMC, LIEC, BR-14800900 Araraquara, SP, Brazil-
dc.rights.accessRightsAcesso restrito-
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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