Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations

Detalhes bibliográficos
Autor(a) principal: Barboza, Carlos Antonio
Data de Publicação: 2015
Outros Autores: Moreira, E., Albuquerque, E.L., Fulco, U.L., Henriques, J.M., Araújo, A.I.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/25460
https://doi.org/10.1016/j.jpcs.2014.09.016
Resumo: Density functional theory (DFT) and density functional perturbation theory (DFPT) calculations were used to investigate the vibrational and thermodynamic properties of orthorhombic stannate CaSnO3 compound. Our approach was based on the generalized gradient approximation with dispersion correction (GGA+D), considering the norm-conserved pseudopotentials. The phonon dispersion relation as well as theoretical peaks of the infrared (IR) and Raman spectrum in the frequency range of 100–800 cm−1 was analyzed and assigned. The thermodynamic potentials and the specific heat at constant volume of the CaSnO3 compound are also calculated, whose dependence with the temperature are discussed.
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spelling Barboza, Carlos AntonioMoreira, E.Albuquerque, E.L.Fulco, U.L.Henriques, J.M.Araújo, A.I.2018-06-19T14:02:06Z2018-06-19T14:02:06Z2015-02BARBOZA, Carlos Antonio et al. Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations. Journal of Physics and Chemistry of Solids, v. 77, p. 85-91, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714002376?via%3Dihub>. Acesso em: 04 abr. 2018.0022-3697https://repositorio.ufrn.br/jspui/handle/123456789/25460https://doi.org/10.1016/j.jpcs.2014.09.016engElsevierAb initio calculationsRaman spectroscopyPhonon spectrumThermodynamics propertiesVibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculationsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleDensity functional theory (DFT) and density functional perturbation theory (DFPT) calculations were used to investigate the vibrational and thermodynamic properties of orthorhombic stannate CaSnO3 compound. Our approach was based on the generalized gradient approximation with dispersion correction (GGA+D), considering the norm-conserved pseudopotentials. The phonon dispersion relation as well as theoretical peaks of the infrared (IR) and Raman spectrum in the frequency range of 100–800 cm−1 was analyzed and assigned. The thermodynamic potentials and the specific heat at constant volume of the CaSnO3 compound are also calculated, whose dependence with the temperature are discussed.info:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNTEXTVibrational_and_thermodynamic_properties_2014.pdf.txtVibrational_and_thermodynamic_properties_2014.pdf.txtExtracted texttext/plain34163https://repositorio.ufrn.br/bitstream/123456789/25460/3/Vibrational_and_thermodynamic_properties_2014.pdf.txt87a0a0fe43a29c5eeeae9c46e73841b5MD53THUMBNAILVibrational_and_thermodynamic_properties_2014.pdf.jpgVibrational_and_thermodynamic_properties_2014.pdf.jpgIM Thumbnailimage/jpeg12369https://repositorio.ufrn.br/bitstream/123456789/25460/4/Vibrational_and_thermodynamic_properties_2014.pdf.jpg1547e53b51a82c5e7dce65cd394aa1dcMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorio.ufrn.br/bitstream/123456789/25460/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52ORIGINALVibrationalThermodynamicProperties_Barboza_2015.pdfVibrationalThermodynamicProperties_Barboza_2015.pdfapplication/pdf1081928https://repositorio.ufrn.br/bitstream/123456789/25460/1/VibrationalThermodynamicProperties_Barboza_2015.pdf44492ecd7ab9b946d7271c19aa2aca55MD51123456789/254602021-11-11 16:07:46.727oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2021-11-11T19:07:46Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
spellingShingle Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
Barboza, Carlos Antonio
Ab initio calculations
Raman spectroscopy
Phonon spectrum
Thermodynamics properties
title_short Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_full Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_fullStr Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_full_unstemmed Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_sort Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
author Barboza, Carlos Antonio
author_facet Barboza, Carlos Antonio
Moreira, E.
Albuquerque, E.L.
Fulco, U.L.
Henriques, J.M.
Araújo, A.I.
author_role author
author2 Moreira, E.
Albuquerque, E.L.
Fulco, U.L.
Henriques, J.M.
Araújo, A.I.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Barboza, Carlos Antonio
Moreira, E.
Albuquerque, E.L.
Fulco, U.L.
Henriques, J.M.
Araújo, A.I.
dc.subject.por.fl_str_mv Ab initio calculations
Raman spectroscopy
Phonon spectrum
Thermodynamics properties
topic Ab initio calculations
Raman spectroscopy
Phonon spectrum
Thermodynamics properties
description Density functional theory (DFT) and density functional perturbation theory (DFPT) calculations were used to investigate the vibrational and thermodynamic properties of orthorhombic stannate CaSnO3 compound. Our approach was based on the generalized gradient approximation with dispersion correction (GGA+D), considering the norm-conserved pseudopotentials. The phonon dispersion relation as well as theoretical peaks of the infrared (IR) and Raman spectrum in the frequency range of 100–800 cm−1 was analyzed and assigned. The thermodynamic potentials and the specific heat at constant volume of the CaSnO3 compound are also calculated, whose dependence with the temperature are discussed.
publishDate 2015
dc.date.issued.fl_str_mv 2015-02
dc.date.accessioned.fl_str_mv 2018-06-19T14:02:06Z
dc.date.available.fl_str_mv 2018-06-19T14:02:06Z
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.citation.fl_str_mv BARBOZA, Carlos Antonio et al. Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations. Journal of Physics and Chemistry of Solids, v. 77, p. 85-91, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714002376?via%3Dihub>. Acesso em: 04 abr. 2018.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/jspui/handle/123456789/25460
dc.identifier.issn.none.fl_str_mv 0022-3697
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1016/j.jpcs.2014.09.016
identifier_str_mv BARBOZA, Carlos Antonio et al. Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations. Journal of Physics and Chemistry of Solids, v. 77, p. 85-91, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714002376?via%3Dihub>. Acesso em: 04 abr. 2018.
0022-3697
url https://repositorio.ufrn.br/jspui/handle/123456789/25460
https://doi.org/10.1016/j.jpcs.2014.09.016
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
instname:Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN
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