Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium

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dc.contributor.authorde Lira, Fabio Augusto M.
dc.contributor.authorFarias, Marcio de Souza
dc.contributor.authorde Figueiredo, Antonio Florencio
dc.contributor.authorGil, Fabio dos Santos
dc.contributor.authordos Santos, Marcos Antonio B.
dc.contributor.authorMalheiros, Bruno Veiga
dc.contributor.authorFerreira, Joao Elias V.
dc.contributor.authorPinheiro, Jose Ciriaco
dc.contributor.authorTreu-Filho, Oswaldo [UNESP]
dc.contributor.authorKondo, Rogerio Toshiaki
dc.contributor.institutionFed Univ Para
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:32:39Z
dc.date.available2014-05-20T15:32:39Z
dc.date.issued2011-07-01
dc.description.abstractIn a previous article, we used Hartree-Fock (HF) theory to study the piezoelectricity in BaTiO(3). In this paper, we applied the Douglas-Kroll-Hess second order scalar relativistic method to investigate the possible piezoelectric properties in the perovskite YFeO(3) structure, which has not yet been studied experimentally. The 30s20p13d and 31s21p17d Gaussian basis sets for the Fe ((5)D) and Y ((2)D) atoms, respectively, were built with the Generator Coordinate HF method. After contraction to [13s7p5d] and [13s8p7d], in combination with the 20s14p/6s4p basis set for the O ((3)P) atom from literature, they had their quality evaluated using calculations of the total and the orbital energies for the (2)FeO(+1) and (1)YO(+1) fragments. The dipole moment, the total energy, and the total atomic charges in YFeO(3) in C(s) space group were calculated. The results and the analysis lead us to believe that the perovskite YFeO(3) does not present piezoelectric properties.en
dc.description.affiliationFed Univ Para, Lab Quim Teor & Computac, Fac Quim, Inst Ciencias Exatas & Nat, BR-66075110 Belem, PA Amazonia, Brazil
dc.description.affiliationUniv Estadual Paulista, Inst Quim, São Paulo, SP, Brazil
dc.description.affiliationUniv São Paulo, Ctr Informat São Carlos, Secao Tecn Suporte, BR-13560970 São Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Inst Quim, São Paulo, 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.extent1621-1624
dc.identifierhttp://dx.doi.org/10.1007/s00894-010-0797-2
dc.identifier.citationJournal of Molecular Modeling. New York: Springer, v. 17, n. 7, p. 1621-1624, 2011.
dc.identifier.doi10.1007/s00894-010-0797-2
dc.identifier.issn1610-2940
dc.identifier.urihttp://hdl.handle.net/11449/41499
dc.identifier.wosWOS:000292290600009
dc.language.isoeng
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.ispartofjcr1.507
dc.relation.ispartofsjr0,360
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectCGHF methoden
dc.subjectDouglas-Kroll-Hess methoden
dc.subjectFerrite of yttriumen
dc.subjectModeling of perovskiteen
dc.subjectPiezoelectricity in YFeO(3)en
dc.titleQuantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttriumen
dc.typeArtigo
dcterms.licensehttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dcterms.rightsHolderSpringer

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