Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties
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Data de Publicação: | 2020 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRN |
Texto Completo: | https://repositorio.ufrn.br/handle/123456789/42173 |
Resumo: | 2030-12-30 |
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Oliveira, Marisa Carvalho deRibeiro, Renan Augusto PontesSilva, Elson Longo daDelmonte, Maurício Roberto BomioLazaro, Sérgio Ricardo de2021-10-05T14:35:53Z2020-07-06OLIVEIRA, Marisa C.; RIBEIRO, Renan A. P.; LONGO, Elson; BOMIO, Mauricio R. D.; LÁZARO, Sergio R.. Quantum mechanical modeling of Zn‐based spinel oxides: assessing the structural, vibrational, and electronic properties. International Journal Of Quantum Chemistry, [S.L.], v. 120, n. 22, p. 1-13, 6 jul. 2020. Disponível em: https://onlinelibrary.wiley.com/doi/10.1002/qua.26368. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1002/qua.26368.1097-461X0020-7608https://repositorio.ufrn.br/handle/123456789/4217310.1002/qua.26368WileyAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessDFTElectronic structureHybrid functionalZn-based spinel oxidesQuantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic propertiesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article2030-12-30The structural, electronic, and vibrational properties of two leading representatives of the Zn-based spinel oxides class, normal ZnX2O4 (X = Al, Ga, In) and inverse Zn2MO4 (M = Si, Ge, Sn) crystals, were investigated. In particular, density functional theory (DFT) was combined with different exchange-correlation functionals: B3LYP, HSE06, PBE0, and PBESol. Our calculations showed good agreement with the avail- able experimental data, showing a mean percentage error close to 3% for structural parameters. For the electronic structure, the obtained HSE06 band-gap values overcome previous theoretical results, exhibiting a mean percentage error smaller than 10.0%. In particular, the vibrational properties identify the significant differences between normal and inverse spinel configurations, offering compelling evidence of a structure-property relationship for the investigated materials. Therefore, the combined results confirm that the range-separated HSE06 hybrid functional performs the best in spinel oxides. Despite some points that cannot be directly compared to experimental results, we expect that future experimental work can confirm our predictions, thus opening a new avenue for understanding the structural, electronic, and vibrational properties in spinel oxidesengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/42173/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/42173/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/421732024-03-19 01:06:48.87oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2024-03-19T04:06:48Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false |
dc.title.pt_BR.fl_str_mv |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
title |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
spellingShingle |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties Oliveira, Marisa Carvalho de DFT Electronic structure Hybrid functional Zn-based spinel oxides |
title_short |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
title_full |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
title_fullStr |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
title_full_unstemmed |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
title_sort |
Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties |
author |
Oliveira, Marisa Carvalho de |
author_facet |
Oliveira, Marisa Carvalho de Ribeiro, Renan Augusto Pontes Silva, Elson Longo da Delmonte, Maurício Roberto Bomio Lazaro, Sérgio Ricardo de |
author_role |
author |
author2 |
Ribeiro, Renan Augusto Pontes Silva, Elson Longo da Delmonte, Maurício Roberto Bomio Lazaro, Sérgio Ricardo de |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Oliveira, Marisa Carvalho de Ribeiro, Renan Augusto Pontes Silva, Elson Longo da Delmonte, Maurício Roberto Bomio Lazaro, Sérgio Ricardo de |
dc.subject.por.fl_str_mv |
DFT Electronic structure Hybrid functional Zn-based spinel oxides |
topic |
DFT Electronic structure Hybrid functional Zn-based spinel oxides |
description |
2030-12-30 |
publishDate |
2020 |
dc.date.issued.fl_str_mv |
2020-07-06 |
dc.date.accessioned.fl_str_mv |
2021-10-05T14:35:53Z |
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 |
OLIVEIRA, Marisa C.; RIBEIRO, Renan A. P.; LONGO, Elson; BOMIO, Mauricio R. D.; LÁZARO, Sergio R.. Quantum mechanical modeling of Zn‐based spinel oxides: assessing the structural, vibrational, and electronic properties. International Journal Of Quantum Chemistry, [S.L.], v. 120, n. 22, p. 1-13, 6 jul. 2020. Disponível em: https://onlinelibrary.wiley.com/doi/10.1002/qua.26368. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1002/qua.26368. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufrn.br/handle/123456789/42173 |
dc.identifier.issn.none.fl_str_mv |
1097-461X 0020-7608 |
dc.identifier.doi.none.fl_str_mv |
10.1002/qua.26368 |
identifier_str_mv |
OLIVEIRA, Marisa C.; RIBEIRO, Renan A. P.; LONGO, Elson; BOMIO, Mauricio R. D.; LÁZARO, Sergio R.. Quantum mechanical modeling of Zn‐based spinel oxides: assessing the structural, vibrational, and electronic properties. International Journal Of Quantum Chemistry, [S.L.], v. 120, n. 22, p. 1-13, 6 jul. 2020. Disponível em: https://onlinelibrary.wiley.com/doi/10.1002/qua.26368. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1002/qua.26368. 1097-461X 0020-7608 10.1002/qua.26368 |
url |
https://repositorio.ufrn.br/handle/123456789/42173 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ info:eu-repo/semantics/openAccess |
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Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ |
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openAccess |
dc.publisher.none.fl_str_mv |
Wiley |
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Wiley |
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reponame:Repositório Institucional da UFRN instname:Universidade Federal do Rio Grande do Norte (UFRN) instacron:UFRN |
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