Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium
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Data
2011-07-01
Autores
de Lira, Fabio Augusto M.
Farias, Marcio de Souza
de Figueiredo, Antonio Florencio
Gil, Fabio dos Santos
dos Santos, Marcos Antonio B.
Malheiros, Bruno Veiga
Ferreira, Joao Elias V.
Pinheiro, Jose Ciriaco
Treu-Filho, Oswaldo [UNESP]
Kondo, Rogerio Toshiaki
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Editor
Springer
Resumo
In 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.
Descrição
Palavras-chave
CGHF method, Douglas-Kroll-Hess method, Ferrite of yttrium, Modeling of perovskite, Piezoelectricity in YFeO(3)
Como citar
Journal of Molecular Modeling. New York: Springer, v. 17, n. 7, p. 1621-1624, 2011.