Ab initio calculation of the dynamical properties of PPP and PPV

Detalhes bibliográficos
Autor(a) principal: Sousa,R. L. de
Data de Publicação: 2006
Outros Autores: Alves,H. W. Leite
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Physics
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300072
Resumo: We have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P2(1)/c symmetry). Our results are in good agreement with the available experimental data. Also, we have calculated the temperature dependence of their specific heats at constant volume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable in the Pnnm structure than in the Pbam one.
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spelling Ab initio calculation of the dynamical properties of PPP and PPVAb initio calculationPPP and PPVVibrational modesWe have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P2(1)/c symmetry). Our results are in good agreement with the available experimental data. Also, we have calculated the temperature dependence of their specific heats at constant volume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable in the Pnnm structure than in the Pbam one.Sociedade Brasileira de Física2006-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300072Brazilian Journal of Physics v.36 n.2a 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332006000300072info:eu-repo/semantics/openAccessSousa,R. L. deAlves,H. W. Leiteeng2006-07-06T00:00:00Zoai:scielo:S0103-97332006000300072Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2006-07-06T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false
dc.title.none.fl_str_mv Ab initio calculation of the dynamical properties of PPP and PPV
title Ab initio calculation of the dynamical properties of PPP and PPV
spellingShingle Ab initio calculation of the dynamical properties of PPP and PPV
Sousa,R. L. de
Ab initio calculation
PPP and PPV
Vibrational modes
title_short Ab initio calculation of the dynamical properties of PPP and PPV
title_full Ab initio calculation of the dynamical properties of PPP and PPV
title_fullStr Ab initio calculation of the dynamical properties of PPP and PPV
title_full_unstemmed Ab initio calculation of the dynamical properties of PPP and PPV
title_sort Ab initio calculation of the dynamical properties of PPP and PPV
author Sousa,R. L. de
author_facet Sousa,R. L. de
Alves,H. W. Leite
author_role author
author2 Alves,H. W. Leite
author2_role author
dc.contributor.author.fl_str_mv Sousa,R. L. de
Alves,H. W. Leite
dc.subject.por.fl_str_mv Ab initio calculation
PPP and PPV
Vibrational modes
topic Ab initio calculation
PPP and PPV
Vibrational modes
description We have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P2(1)/c symmetry). Our results are in good agreement with the available experimental data. Also, we have calculated the temperature dependence of their specific heats at constant volume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable in the Pnnm structure than in the Pbam one.
publishDate 2006
dc.date.none.fl_str_mv 2006-06-01
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=S0103-97332006000300072
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300072
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-97332006000300072
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 Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv Brazilian Journal of Physics v.36 n.2a 2006
reponame:Brazilian Journal of Physics
instname:Sociedade Brasileira de Física (SBF)
instacron:SBF
instname_str Sociedade Brasileira de Física (SBF)
instacron_str SBF
institution SBF
reponame_str Brazilian Journal of Physics
collection Brazilian Journal of Physics
repository.name.fl_str_mv Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)
repository.mail.fl_str_mv sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br
_version_ 1754734862990835712

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