Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000700010 |
Resumo: | Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material. |
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Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 materialPbTiO3density functional theory (DFT) B3LYPphase transitionResulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.Sociedade Brasileira de Química2014-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000700010Química Nova v.37 n.7 2014reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0100-4042.20140190info:eu-repo/semantics/openAccessRibeiro,Renan A. P.Lázaro,Sergio R. deeng2014-08-26T00:00:00Zoai:scielo:S0100-40422014000700010Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2014-08-26T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
title |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
spellingShingle |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material Ribeiro,Renan A. P. PbTiO3 density functional theory (DFT) B3LYP phase transition |
title_short |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
title_full |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
title_fullStr |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
title_full_unstemmed |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
title_sort |
Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material |
author |
Ribeiro,Renan A. P. |
author_facet |
Ribeiro,Renan A. P. Lázaro,Sergio R. de |
author_role |
author |
author2 |
Lázaro,Sergio R. de |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Ribeiro,Renan A. P. Lázaro,Sergio R. de |
dc.subject.por.fl_str_mv |
PbTiO3 density functional theory (DFT) B3LYP phase transition |
topic |
PbTiO3 density functional theory (DFT) B3LYP phase transition |
description |
Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000700010 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000700010 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.5935/0100-4042.20140190 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.37 n.7 2014 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318115956195328 |