Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2

Detalhes bibliográficos
Autor(a) principal: Barboza, Carlos Antonio
Data de Publicação: 2015
Outros Autores: Henriques, J.M., Albuquerque, E.L., Fulco, U.L., Moreira, E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/25461
https://doi.org/10.1016/j.jpcs.2014.08.003
Resumo: Wehaveinvestigatedthephysicalpropertiesofthecadmiumhydroxidepolymorph γ-Cd(OH)2 using density-functional theory(DFT)consideringboththelocaldensityandgeneralizedgradientapproxima- tions, LDAandGGA,respectively.Theelectronicbandstructure,theelectronicdensityofstates,the dielectric functionandtheopticalabsorptionarecalculated.Acomparisonrevealsgoodagreementof the calculatedlatticeparameterswithexperimentalresults.Adirectbandgap EðΓ-ΓÞ ¼ 1:70 eV (1.53eV)wasobtainedwithintheGGA(LDA)levelofcalculation.Thevibrationalnormalmodesaswell as the Raman and infrared spectraof γ-Cd(OH)2 were obtained and assigned.
id UFRN_e8a6d9eca6380074be04b73b41a99010
oai_identifier_str oai:https://repositorio.ufrn.br:123456789/25461
network_acronym_str UFRN
network_name_str Repositório Institucional da UFRN
repository_id_str
spelling Barboza, Carlos AntonioHenriques, J.M.Albuquerque, E.L.Fulco, U.L.Moreira, E.2018-06-19T14:03:24Z2018-06-19T14:03:24Z2015-01BARBOZA, Carlos Antonio et al. Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2. Journal of Physics and Chemistry of Solids, v. 76, p. 45-50, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714001942>. Acesso em: 04 abr. 2018.0022-3697https://repositorio.ufrn.br/jspui/handle/123456789/25461https://doi.org/10.1016/j.jpcs.2014.08.003engElsevierSemiconductorAb initio calculationsRaman spectroscopyElectronic structureOptical propertiesStructural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleWehaveinvestigatedthephysicalpropertiesofthecadmiumhydroxidepolymorph γ-Cd(OH)2 using density-functional theory(DFT)consideringboththelocaldensityandgeneralizedgradientapproxima- tions, LDAandGGA,respectively.Theelectronicbandstructure,theelectronicdensityofstates,the dielectric functionandtheopticalabsorptionarecalculated.Acomparisonrevealsgoodagreementof the calculatedlatticeparameterswithexperimentalresults.Adirectbandgap EðΓ-ΓÞ ¼ 1:70 eV (1.53eV)wasobtainedwithintheGGA(LDA)levelofcalculation.Thevibrationalnormalmodesaswell as the Raman and infrared spectraof γ-Cd(OH)2 were obtained and assigned.info:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNTEXTStructural_optoelectronic_infrared_and_2015.pdf.txtStructural_optoelectronic_infrared_and_2015.pdf.txtExtracted texttext/plain29411https://repositorio.ufrn.br/bitstream/123456789/25461/3/Structural_optoelectronic_infrared_and_2015.pdf.txt4ada737a79fd1797238c4e63a3876b6aMD53THUMBNAILStructural_optoelectronic_infrared_and_2015.pdf.jpgStructural_optoelectronic_infrared_and_2015.pdf.jpgIM Thumbnailimage/jpeg12049https://repositorio.ufrn.br/bitstream/123456789/25461/4/Structural_optoelectronic_infrared_and_2015.pdf.jpg13e7c615c593c9d827c60dd120d83144MD54ORIGINALStructuralOptoelectronicInfrared_Barboza_2015.pdfStructuralOptoelectronicInfrared_Barboza_2015.pdfapplication/pdf701530https://repositorio.ufrn.br/bitstream/123456789/25461/1/StructuralOptoelectronicInfrared_Barboza_2015.pdf83127f0fbdbd94934445279d32afc484MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorio.ufrn.br/bitstream/123456789/25461/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52123456789/254612021-11-11 16:03:38.059oai:https://repositorio.ufrn.br:123456789/25461Tk9URTogUExBQ0UgWU9VUiBPV04gTElDRU5TRSBIRVJFClRoaXMgc2FtcGxlIGxpY2Vuc2UgaXMgcHJvdmlkZWQgZm9yIGluZm9ybWF0aW9uYWwgcHVycG9zZXMgb25seS4KCk5PTi1FWENMVVNJVkUgRElTVFJJQlVUSU9OIExJQ0VOU0UKCkJ5IHNpZ25pbmcgYW5kIHN1Ym1pdHRpbmcgdGhpcyBsaWNlbnNlLCB5b3UgKHRoZSBhdXRob3Iocykgb3IgY29weXJpZ2h0Cm93bmVyKSBncmFudHMgdG8gRFNwYWNlIFVuaXZlcnNpdHkgKERTVSkgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgdG8gcmVwcm9kdWNlLAp0cmFuc2xhdGUgKGFzIGRlZmluZWQgYmVsb3cpLCBhbmQvb3IgZGlzdHJpYnV0ZSB5b3VyIHN1Ym1pc3Npb24gKGluY2x1ZGluZwp0aGUgYWJzdHJhY3QpIHdvcmxkd2lkZSBpbiBwcmludCBhbmQgZWxlY3Ryb25pYyBmb3JtYXQgYW5kIGluIGFueSBtZWRpdW0sCmluY2x1ZGluZyBidXQgbm90IGxpbWl0ZWQgdG8gYXVkaW8gb3IgdmlkZW8uCgpZb3UgYWdyZWUgdGhhdCBEU1UgbWF5LCB3aXRob3V0IGNoYW5naW5nIHRoZSBjb250ZW50LCB0cmFuc2xhdGUgdGhlCnN1Ym1pc3Npb24gdG8gYW55IG1lZGl1bSBvciBmb3JtYXQgZm9yIHRoZSBwdXJwb3NlIG9mIHByZXNlcnZhdGlvbi4KCllvdSBhbHNvIGFncmVlIHRoYXQgRFNVIG1heSBrZWVwIG1vcmUgdGhhbiBvbmUgY29weSBvZiB0aGlzIHN1Ym1pc3Npb24gZm9yCnB1cnBvc2VzIG9mIHNlY3VyaXR5LCBiYWNrLXVwIGFuZCBwcmVzZXJ2YXRpb24uCgpZb3UgcmVwcmVzZW50IHRoYXQgdGhlIHN1Ym1pc3Npb24gaXMgeW91ciBvcmlnaW5hbCB3b3JrLCBhbmQgdGhhdCB5b3UgaGF2ZQp0aGUgcmlnaHQgdG8gZ3JhbnQgdGhlIHJpZ2h0cyBjb250YWluZWQgaW4gdGhpcyBsaWNlbnNlLiBZb3UgYWxzbyByZXByZXNlbnQKdGhhdCB5b3VyIHN1Ym1pc3Npb24gZG9lcyBub3QsIHRvIHRoZSBiZXN0IG9mIHlvdXIga25vd2xlZGdlLCBpbmZyaW5nZSB1cG9uCmFueW9uZSdzIGNvcHlyaWdodC4KCklmIHRoZSBzdWJtaXNzaW9uIGNvbnRhaW5zIG1hdGVyaWFsIGZvciB3aGljaCB5b3UgZG8gbm90IGhvbGQgY29weXJpZ2h0LAp5b3UgcmVwcmVzZW50IHRoYXQgeW91IGhhdmUgb2J0YWluZWQgdGhlIHVucmVzdHJpY3RlZCBwZXJtaXNzaW9uIG9mIHRoZQpjb3B5cmlnaHQgb3duZXIgdG8gZ3JhbnQgRFNVIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdApzdWNoIHRoaXJkLXBhcnR5IG93bmVkIG1hdGVyaWFsIGlzIGNsZWFybHkgaWRlbnRpZmllZCBhbmQgYWNrbm93bGVkZ2VkCndpdGhpbiB0aGUgdGV4dCBvciBjb250ZW50IG9mIHRoZSBzdWJtaXNzaW9uLgoKSUYgVEhFIFNVQk1JU1NJT04gSVMgQkFTRUQgVVBPTiBXT1JLIFRIQVQgSEFTIEJFRU4gU1BPTlNPUkVEIE9SIFNVUFBPUlRFRApCWSBBTiBBR0VOQ1kgT1IgT1JHQU5JWkFUSU9OIE9USEVSIFRIQU4gRFNVLCBZT1UgUkVQUkVTRU5UIFRIQVQgWU9VIEhBVkUKRlVMRklMTEVEIEFOWSBSSUdIVCBPRiBSRVZJRVcgT1IgT1RIRVIgT0JMSUdBVElPTlMgUkVRVUlSRUQgQlkgU1VDSApDT05UUkFDVCBPUiBBR1JFRU1FTlQuCgpEU1Ugd2lsbCBjbGVhcmx5IGlkZW50aWZ5IHlvdXIgbmFtZShzKSBhcyB0aGUgYXV0aG9yKHMpIG9yIG93bmVyKHMpIG9mIHRoZQpzdWJtaXNzaW9uLCBhbmQgd2lsbCBub3QgbWFrZSBhbnkgYWx0ZXJhdGlvbiwgb3RoZXIgdGhhbiBhcyBhbGxvd2VkIGJ5IHRoaXMKbGljZW5zZSwgdG8geW91ciBzdWJtaXNzaW9uLgo=Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2021-11-11T19:03:38Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
title Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
spellingShingle Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
Barboza, Carlos Antonio
Semiconductor
Ab initio calculations
Raman spectroscopy
Electronic structure
Optical properties
title_short Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
title_full Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
title_fullStr Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
title_full_unstemmed Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
title_sort Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
author Barboza, Carlos Antonio
author_facet Barboza, Carlos Antonio
Henriques, J.M.
Albuquerque, E.L.
Fulco, U.L.
Moreira, E.
author_role author
author2 Henriques, J.M.
Albuquerque, E.L.
Fulco, U.L.
Moreira, E.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Barboza, Carlos Antonio
Henriques, J.M.
Albuquerque, E.L.
Fulco, U.L.
Moreira, E.
dc.subject.por.fl_str_mv Semiconductor
Ab initio calculations
Raman spectroscopy
Electronic structure
Optical properties
topic Semiconductor
Ab initio calculations
Raman spectroscopy
Electronic structure
Optical properties
description Wehaveinvestigatedthephysicalpropertiesofthecadmiumhydroxidepolymorph γ-Cd(OH)2 using density-functional theory(DFT)consideringboththelocaldensityandgeneralizedgradientapproxima- tions, LDAandGGA,respectively.Theelectronicbandstructure,theelectronicdensityofstates,the dielectric functionandtheopticalabsorptionarecalculated.Acomparisonrevealsgoodagreementof the calculatedlatticeparameterswithexperimentalresults.Adirectbandgap EðΓ-ΓÞ ¼ 1:70 eV (1.53eV)wasobtainedwithintheGGA(LDA)levelofcalculation.Thevibrationalnormalmodesaswell as the Raman and infrared spectraof γ-Cd(OH)2 were obtained and assigned.
publishDate 2015
dc.date.issued.fl_str_mv 2015-01
dc.date.accessioned.fl_str_mv 2018-06-19T14:03:24Z
dc.date.available.fl_str_mv 2018-06-19T14:03:24Z
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. Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2. Journal of Physics and Chemistry of Solids, v. 76, p. 45-50, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714001942>. Acesso em: 04 abr. 2018.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/jspui/handle/123456789/25461
dc.identifier.issn.none.fl_str_mv 0022-3697
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1016/j.jpcs.2014.08.003
identifier_str_mv BARBOZA, Carlos Antonio et al. Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2. Journal of Physics and Chemistry of Solids, v. 76, p. 45-50, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714001942>. Acesso em: 04 abr. 2018.
0022-3697
url https://repositorio.ufrn.br/jspui/handle/123456789/25461
https://doi.org/10.1016/j.jpcs.2014.08.003
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
instname_str Universidade Federal do Rio Grande do Norte (UFRN)
instacron_str UFRN
institution UFRN
reponame_str Repositório Institucional da UFRN
collection Repositório Institucional da UFRN
bitstream.url.fl_str_mv https://repositorio.ufrn.br/bitstream/123456789/25461/3/Structural_optoelectronic_infrared_and_2015.pdf.txt
https://repositorio.ufrn.br/bitstream/123456789/25461/4/Structural_optoelectronic_infrared_and_2015.pdf.jpg
https://repositorio.ufrn.br/bitstream/123456789/25461/1/StructuralOptoelectronicInfrared_Barboza_2015.pdf
https://repositorio.ufrn.br/bitstream/123456789/25461/2/license.txt
bitstream.checksum.fl_str_mv 4ada737a79fd1797238c4e63a3876b6a
13e7c615c593c9d827c60dd120d83144
83127f0fbdbd94934445279d32afc484
8a4605be74aa9ea9d79846c1fba20a33
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)
repository.mail.fl_str_mv
_version_ 1802117509218828288

Registros relacionados