dc.contributor | Universidade Federal do Pará (UFPA) | |
dc.contributor | Universidade Estadual Paulista (Unesp) | |
dc.contributor | Universidade de São Paulo (USP) | |
dc.date.accessioned | 2014-05-27T11:25:55Z | |
dc.date.available | 2014-05-27T11:25:55Z | |
dc.date.created | 2014-05-27T11:25:55Z | |
dc.date.issued | 2011-06-22 | |
dc.identifier | Physics Research International. | |
dc.identifier | 1687-689X | |
dc.identifier | 1687-6903 | |
dc.identifier | http://hdl.handle.net/11449/72499 | |
dc.identifier | 10.1155/2011/123492 | |
dc.identifier | 2-s2.0-79959222729 | |
dc.identifier | 2-s2.0-79959222729.pdf | |
dc.description.abstract | 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. | |
dc.language | eng | |
dc.relation | Physics Research International | |
dc.rights | Acesso aberto | |
dc.source | Scopus | |
dc.title | Quantum mechanical study of YTiO3 to the investigation of piezoelectricity | |
dc.type | Artículos de revistas | |