Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

Detalhes bibliográficos
Autor(a) principal: Marana,Naiara Letícia
Data de Publicação: 2010
Outros Autores: Sambrano,Julio Ricardo, Souza,Aguinaldo Robinson de
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400009
Resumo: The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology.
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spelling Propriedades eletrônicas, estruturais e constantes elásticas do ZnOzinc oxideperiodic calculationelastic constantsThe electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology.Sociedade Brasileira de Química2010-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400009Química Nova v.33 n.4 2010reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422010000400009info:eu-repo/semantics/openAccessMarana,Naiara LetíciaSambrano,Julio RicardoSouza,Aguinaldo Robinson depor2010-06-02T00:00:00Zoai:scielo:S0100-40422010000400009Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2010-06-02T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
title Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
spellingShingle Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
Marana,Naiara Letícia
zinc oxide
periodic calculation
elastic constants
title_short Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
title_full Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
title_fullStr Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
title_full_unstemmed Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
title_sort Propriedades eletrônicas, estruturais e constantes elásticas do ZnO
author Marana,Naiara Letícia
author_facet Marana,Naiara Letícia
Sambrano,Julio Ricardo
Souza,Aguinaldo Robinson de
author_role author
author2 Sambrano,Julio Ricardo
Souza,Aguinaldo Robinson de
author2_role author
author
dc.contributor.author.fl_str_mv Marana,Naiara Letícia
Sambrano,Julio Ricardo
Souza,Aguinaldo Robinson de
dc.subject.por.fl_str_mv zinc oxide
periodic calculation
elastic constants
topic zinc oxide
periodic calculation
elastic constants
description The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology.
publishDate 2010
dc.date.none.fl_str_mv 2010-01-01
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=S0100-40422010000400009
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400009
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422010000400009
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.33 n.4 2010
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
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