Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

dc.contributor.authordos Santos, C. C.
dc.contributor.authorBarbosa, J. P.
dc.contributor.authordos Santos, M. A. B.
dc.contributor.authorLira, F. A. M.
dc.contributor.authorCardoso, F. J. B.
dc.contributor.authorPinheiro, J. C.
dc.contributor.authorTreu Filho, O.
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.accessioned2014-05-20T15:22:54Z
dc.date.available2014-05-20T15:22:54Z
dc.date.issued2007-05-01
dc.description.abstractIn a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree-Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3p), Fe(D-5), and La(D-2) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of (FeO1+)-Fe-2 and (LaO1+)-La-1. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFCO3](2) fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties. (C) 2006 Elsevier B.V. All rights reserved.en
dc.description.affiliationFed Univ Para, Ctr Ciências Exatas & Nat, Dept Quim, Lab Quim Teor & Computac, BR-66075110 Belem, Para, Brazil
dc.description.affiliationUNESP, Inst Quim, Araraquara, SP, Brazil
dc.description.affiliationUniv São Paulo, Ctr Informat Sao Carlos, Seccao Tecn Suporte, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, Araraquara, SP, Brazil
dc.format.extent713-717
dc.identifierhttp://dx.doi.org/10.1016/j.commatsci.2006.09.004
dc.identifier.citationComputational Materials Science. Amsterdam: Elsevier B.V., v. 39, n. 3, p. 713-717, 2007.
dc.identifier.doi10.1016/j.commatsci.2006.09.004
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11449/33800
dc.identifier.wosWOS:000247056700029
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.subjectinvestigation of piezoelectricitypt
dc.subjectLaFeO3pt
dc.subjecttheoretical studypt
dc.subjectab initio studypt
dc.subjectGaussian basis setspt
dc.subjectGCHF methodpt
dc.titleInvestigation of piezoelectricity in perovskite (LaFeO3): A theoretical studyen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.

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