Table of Contents
Physics Research International
Volume 2011 (2011), Article ID 123492, 5 pages
Research Article

Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity

1Laboratório de Química Teórica e Computacional, Departamento de Química, Centro de Ciências Exatas e Naturais, Universidade Federal do Pará, CP 101101, Amazônia 66075-110 Belém, PA, Brazil
2Instituto de Química, UNESP, CP 335, 14800-900 Araraquara, SP, Brazil
3Secção Técnica de Suporte, Centro de Informática de São Carlos, Universidade de São Paulo, 13560-970 São Carlos, SP, Brazil

Received 30 September 2010; Revised 17 January 2011; Accepted 1 February 2011

Academic Editor: Ravindra R. Pandey

Copyright © 2011 Raimundo Dirceu de Paula Ferreira et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.