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DC Field | Value | Language |
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dc.contributor.author | dos Santos, C. C. | - |
dc.contributor.author | Barbosa, J. P. | - |
dc.contributor.author | dos Santos, M. A. B. | - |
dc.contributor.author | Lira, F. A. M. | - |
dc.contributor.author | Cardoso, F. J. B. | - |
dc.contributor.author | Pinheiro, J. C. | - |
dc.contributor.author | Treu Filho, O. | - |
dc.contributor.author | Kondo, R. T. | - |
dc.date.accessioned | 2014-05-20T15:22:54Z | - |
dc.date.accessioned | 2016-10-25T17:56:43Z | - |
dc.date.available | 2014-05-20T15:22:54Z | - |
dc.date.available | 2016-10-25T17:56:43Z | - |
dc.date.issued | 2007-05-01 | - |
dc.identifier | http://dx.doi.org/10.1016/j.commatsci.2006.09.004 | - |
dc.identifier.citation | Computational Materials Science. Amsterdam: Elsevier B.V., v. 39, n. 3, p. 713-717, 2007. | - |
dc.identifier.issn | 0927-0256 | - |
dc.identifier.uri | http://hdl.handle.net/11449/33800 | - |
dc.identifier.uri | http://acervodigital.unesp.br/handle/11449/33800 | - |
dc.description.abstract | In 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.format.extent | 713-717 | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.source | Web of Science | - |
dc.subject | investigation of piezoelectricity | pt |
dc.subject | LaFeO3 | pt |
dc.subject | theoretical study | pt |
dc.subject | ab initio study | pt |
dc.subject | Gaussian basis sets | pt |
dc.subject | GCHF method | pt |
dc.title | Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study | en |
dc.type | outro | - |
dc.contributor.institution | Fed Univ Para | - |
dc.contributor.institution | Universidade Estadual Paulista (UNESP) | - |
dc.contributor.institution | Universidade de São Paulo (USP) | - |
dc.description.affiliation | Fed Univ Para, Ctr Ciências Exatas & Nat, Dept Quim, Lab Quim Teor & Computac, BR-66075110 Belem, Para, Brazil | - |
dc.description.affiliation | UNESP, Inst Quim, Araraquara, SP, Brazil | - |
dc.description.affiliation | Univ São Paulo, Ctr Informat Sao Carlos, Seccao Tecn Suporte, BR-13560970 Sao Carlos, SP, Brazil | - |
dc.description.affiliationUnesp | UNESP, Inst Quim, Araraquara, SP, Brazil | - |
dc.identifier.doi | 10.1016/j.commatsci.2006.09.004 | - |
dc.identifier.wos | WOS:000247056700029 | - |
dc.rights.accessRights | Acesso restrito | - |
dc.relation.ispartof | Computational Materials Science | - |
Appears in Collections: | Artigos, TCCs, Teses e Dissertações da Unesp |
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