Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.

Detalhes bibliográficos
Autor(a) principal: Lazaro, R. C. de
Data de Publicação: 2005
Outros Autores: Longo, E., Beltran, A., Sambrano, JR
Tipo de documento: Artigo
Idioma: por
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://hdl.handle.net/11449/195833
Resumo: STRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and Surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.
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spelling Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.PbTiO3periodic methodperovskiteSTRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and Surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.Univ Fed Sao Carlos, Dept Quim, BR-13560970 Sao Carlos, SP, BrazilUniv Jaume 1, Dept Ciencias Expt, Castellon de La Plana, SpainUniv Estadual Paulista, Dept Matemat, BR-17033360 Bauru, SP, BrazilUniv Estadual Paulista, Dept Matemat, BR-17033360 Bauru, SP, BrazilSoc Brasileira QuimicaUniversidade Federal de São Carlos (UFSCar)Univ Jaume 1Universidade Estadual Paulista (Unesp)Lazaro, R. C. deLongo, E.Beltran, A.Sambrano, JR2020-12-10T18:04:51Z2020-12-10T18:04:51Z2005-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10-18Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 28, n. 1, p. 10-18, 2005.0100-4042http://hdl.handle.net/11449/195833WOS:000226933200003Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPporQuimica Novainfo:eu-repo/semantics/openAccess2024-04-29T14:59:53Zoai:repositorio.unesp.br:11449/195833Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:52:58.782646Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
title Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
spellingShingle Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
Lazaro, R. C. de
PbTiO3
periodic method
perovskite
title_short Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
title_full Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
title_fullStr Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
title_full_unstemmed Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
title_sort Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
author Lazaro, R. C. de
author_facet Lazaro, R. C. de
Longo, E.
Beltran, A.
Sambrano, JR
author_role author
author2 Longo, E.
Beltran, A.
Sambrano, JR
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade Federal de São Carlos (UFSCar)
Univ Jaume 1
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Lazaro, R. C. de
Longo, E.
Beltran, A.
Sambrano, JR
dc.subject.por.fl_str_mv PbTiO3
periodic method
perovskite
topic PbTiO3
periodic method
perovskite
description STRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and Surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.
publishDate 2005
dc.date.none.fl_str_mv 2005-01-01
2020-12-10T18:04:51Z
2020-12-10T18:04:51Z
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 Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 28, n. 1, p. 10-18, 2005.
0100-4042
http://hdl.handle.net/11449/195833
WOS:000226933200003
identifier_str_mv Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 28, n. 1, p. 10-18, 2005.
0100-4042
WOS:000226933200003
url http://hdl.handle.net/11449/195833
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv Quimica Nova
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10-18
dc.publisher.none.fl_str_mv Soc Brasileira Quimica
publisher.none.fl_str_mv Soc Brasileira Quimica
dc.source.none.fl_str_mv Web of Science
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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