An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)

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dc.contributor.authorCosta, E. B.
dc.contributor.authorFarias, M. S.
dc.contributor.authorde Miranda, R. M.
dc.contributor.authordos Santos, M. A. B.
dc.contributor.authorLobato, M. S.
dc.contributor.authorde Figueiredo, A. F.
dc.contributor.authorFerreira, R. D. P.
dc.contributor.authorGil, F. S.
dc.contributor.authorPinheiro, J. C.
dc.contributor.authorTreu-Filho, O. [UNESP]
dc.contributor.authorKondo, R. T.
dc.contributor.institutionFed Univ Para
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:30:35Z
dc.date.available2014-05-20T15:30:35Z
dc.date.issued2009-02-01
dc.description.abstractThe perovskite structure is the most important piezoelectric crystalline structure. In this paper, the Douglas-Kroll-Hess second-order scalar relativistic method is applied for investigation of the possible piezoelectricity in the samarium titanate (SmTiO3). Initially, to aim at an adequate representation of the many-electron environment of SmTiO3 through a very good description of the total and the orbital energies (epsilon(HOMO) and epsilon(HOMO)-1) of the system's constituent fragments, the generator coordinate HF (GCHF) method was applied to build Gaussian basis sets, which were contracted to (25s16p)/[5s4p] for the O (P-3) atom, to (29s18p12d)/[9s5p3d] for the Ti (S-5) atom, and to (32s22p16d10f)/[16s11p7d3f] for Sm (F-7) atom and after supplementation with polarization and diffuse functions, they were used to investigate the property of interest in the considered system. The calculations and the analysis of total energy, dipole moment and atomic charges evidence that the possible piezoelectric effect in the SmTiO3 is caused by electrostatic interactions. (C) 2008 Elsevier B.V. All rights reserved.en
dc.description.affiliationFed Univ Para, Inst Ciencias Exatas & Nat, Fac Quim, Lab Quim Teor, BR-66075110 Belem, Para, Brazil
dc.description.affiliationUNESP, Inst Quim, Araraquara, SP, Brazil
dc.description.affiliationUniv São Paulo, Ctr Informat São Carlos, Seccao Suporte, BR-13560970 São Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, Araraquara, SP, Brazil
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.format.extent1150-1152
dc.identifierhttp://dx.doi.org/10.1016/j.commatsci.2008.07.028
dc.identifier.citationComputational Materials Science. Amsterdam: Elsevier B.V., v. 44, n. 4, p. 1150-1152, 2009.
dc.identifier.doi10.1016/j.commatsci.2008.07.028
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11449/39923
dc.identifier.wosWOS:000263699600017
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofComputational Materials Science
dc.relation.ispartofjcr2.530
dc.relation.ispartofsjr1,766
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectSamarium titanateen
dc.subjectPossible piezoelectric effecten
dc.subjectTheoretical investigationen
dc.subjectGaussian basis setsen
dc.subjectGCHF methoden
dc.titleAn insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)en
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.

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