Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach

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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 [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2014-05-20T15:27:54Z
dc.date.available2014-05-20T15:27:54Z
dc.date.issued2007-07-01
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.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.format.extent33-37
dc.identifierhttp://dx.doi.org/10.1016/j.theochem.2007.02.017
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 813, n. 1-3, p. 33-37, 2007.
dc.identifier.doi10.1016/j.theochein.2007.02.017
dc.identifier.issn0166-1280
dc.identifier.urihttp://hdl.handle.net/11449/37822
dc.identifier.wosWOS:000247894700005
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectAb initiopt
dc.subjectDFTpt
dc.subjectlead titanatept
dc.subjectsamariumpt
dc.subjectJahn-Teller effectpt
dc.titleJahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approachen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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