Otro
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity
Registro en:
Physics Research International.
1687-689X
1687-6903
10.1155/2011/123492
2-s2.0-79959222729.pdf
2-s2.0-79959222729
Autor
Ciríaco Pinheiro, José
Dirceu de Paula Ferreira, Raimundo
Antonio Barros Dos Santos, Marcos
Da Silva Lobato, Maycon
Pinto Barbosa, Jardel
De Souza Farias, Marcio
Florncio de Figueiredo, Antonio
Treu-Filho, Oswaldo
Toshiaki Kondo, Rogério
Resumen
In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y ( 3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in C s space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties. Copyright © 2011 Raimundo Dirceu de Paula Ferreira et al.