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

dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorUniversidade Federal da Paraíba (UFPB)
dc.contributorUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2014-05-20T15:27:54Z
dc.date.accessioned2022-10-05T16:46:05Z
dc.date.available2014-05-20T15:27:54Z
dc.date.available2022-10-05T16:46:05Z
dc.date.created2014-05-20T15:27:54Z
dc.date.issued2007-07-01
dc.identifierJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 813, n. 1-3, p. 33-37, 2007.
dc.identifier0166-1280
dc.identifierhttp://hdl.handle.net/11449/37822
dc.identifier10.1016/j.theochein.2007.02.017
dc.identifierWOS:000247894700005
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/3909272
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.
dc.languageeng
dc.publisherElsevier B.V.
dc.relationJournal of Molecular Structure: THEOCHEM
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.subjectAb initio
dc.subjectDFT
dc.subjectlead titanate
dc.subjectsamarium
dc.subjectJahn-Teller effect
dc.titleJahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach
dc.typeArtigo


Este ítem pertenece a la siguiente institución