Ciríaco Pinheiro, JoséDirceu de Paula Ferreira, RaimundoAntonio Barros Dos Santos, MarcosDa Silva Lobato, MayconPinto Barbosa, JardelDe Souza Farias, MarcioFlorncio de Figueiredo, AntonioTreu-Filho, Oswaldo [UNESP]Toshiaki Kondo, Rogério2014-05-272014-05-272011-06-22Physics Research International.1687-689X1687-6903http://hdl.handle.net/11449/72499In 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.engArtigo10.1155/2011/123492Acesso aberto2-s2.0-799592227292-s2.0-79959222729.pdf