Quantum mechanical study of YTiO3 to the investigation of piezoelectricity
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1155/2011/123492 http://hdl.handle.net/11449/72499 |
Resumo: | 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. |
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Quantum mechanical study of YTiO3 to the investigation of piezoelectricityIn 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.Laboratrio de Química Terica e Computacional Departamento de Química Universidade Federal Do Pará, Amazônia 66075-110 Belém, PAInstituto de Química UNESP, CP 335, 14800-900 Araraquara, SPSeco Técnica de Suporte Centro de Informática de São Carlos Universidade de São Paulo, 13560-970 São Carlos, SPInstituto de Química UNESP, CP 335, 14800-900 Araraquara, SPUniversidade Federal do Pará (UFPA)Universidade Estadual Paulista (Unesp)Universidade de São Paulo (USP)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, Rogério2014-05-27T11:25:55Z2014-05-27T11:25:55Z2011-06-22info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1155/2011/123492Physics Research International.1687-689X1687-6903http://hdl.handle.net/11449/7249910.1155/2011/1234922-s2.0-799592227292-s2.0-79959222729.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysics Research Internationalinfo:eu-repo/semantics/openAccess2023-11-20T06:14:19Zoai:repositorio.unesp.br:11449/72499Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-11-20T06:14:19Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
title |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
spellingShingle |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity Ciríaco Pinheiro, José |
title_short |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
title_full |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
title_fullStr |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
title_full_unstemmed |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
title_sort |
Quantum mechanical study of YTiO3 to the investigation of piezoelectricity |
author |
Ciríaco Pinheiro, José |
author_facet |
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 [UNESP] Toshiaki Kondo, Rogério |
author_role |
author |
author2 |
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 [UNESP] Toshiaki Kondo, Rogério |
author2_role |
author author author author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal do Pará (UFPA) Universidade Estadual Paulista (Unesp) Universidade de São Paulo (USP) |
dc.contributor.author.fl_str_mv |
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 [UNESP] Toshiaki Kondo, Rogério |
description |
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. |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-06-22 2014-05-27T11:25:55Z 2014-05-27T11:25:55Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1155/2011/123492 Physics Research International. 1687-689X 1687-6903 http://hdl.handle.net/11449/72499 10.1155/2011/123492 2-s2.0-79959222729 2-s2.0-79959222729.pdf |
url |
http://dx.doi.org/10.1155/2011/123492 http://hdl.handle.net/11449/72499 |
identifier_str_mv |
Physics Research International. 1687-689X 1687-6903 10.1155/2011/123492 2-s2.0-79959222729 2-s2.0-79959222729.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physics Research International |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
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1803046577268326400 |