Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity
Joint Authors
Toshiaki Kondo, Rogério
Ciríaco Pinheiro, José
de Souza Farias, Marcio
da Silva Lobato, Maycon
Florêncio de Figueiredo, Antonio
Dirceu de Paula Ferreira, Raimundo
Pinto Barbosa, Jardel
Antonio Barros dos Santos, Marcos
Treu-Filho, Oswaldo
Source
Physics Research International
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-04-11
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
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 Cs space group were calculated.
When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties.
American Psychological Association (APA)
Dirceu de Paula Ferreira, Raimundo& Antonio Barros dos Santos, Marcos& da Silva Lobato, Maycon& Pinto Barbosa, Jardel& de Souza Farias, Marcio& Florêncio de Figueiredo, Antonio…[et al.]. 2011. Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity. Physics Research International،Vol. 2011, no. 2011, pp.1-5.
https://search.emarefa.net/detail/BIM-447415
Modern Language Association (MLA)
Dirceu de Paula Ferreira, Raimundo…[et al.]. Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity. Physics Research International No. 2011 (2011), pp.1-5.
https://search.emarefa.net/detail/BIM-447415
American Medical Association (AMA)
Dirceu de Paula Ferreira, Raimundo& Antonio Barros dos Santos, Marcos& da Silva Lobato, Maycon& Pinto Barbosa, Jardel& de Souza Farias, Marcio& Florêncio de Figueiredo, Antonio…[et al.]. Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity. Physics Research International. 2011. Vol. 2011, no. 2011, pp.1-5.
https://search.emarefa.net/detail/BIM-447415
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-447415
