Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties

Detalhes bibliográficos
Autor(a) principal: Oliveira, Marisa Carvalho de
Data de Publicação: 2020
Outros Autores: Ribeiro, Renan Augusto Pontes, Silva, Elson Longo da, Delmonte, Maurício Roberto Bomio, Lazaro, Sérgio Ricardo de
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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spelling 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:123456789/42173Tk9OLUVYQ0xVU0lWRSBESVNUUklCVVRJT04gTElDRU5TRQoKCkJ5IHNpZ25pbmcgYW5kIGRlbGl2ZXJpbmcgdGhpcyBsaWNlbnNlLCBNci4gKGF1dGhvciBvciBjb3B5cmlnaHQgaG9sZGVyKToKCgphKSBHcmFudHMgdGhlIFVuaXZlcnNpZGFkZSBGZWRlcmFsIFJpbyBHcmFuZGUgZG8gTm9ydGUgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgb2YKcmVwcm9kdWNlLCBjb252ZXJ0IChhcyBkZWZpbmVkIGJlbG93KSwgY29tbXVuaWNhdGUgYW5kIC8gb3IKZGlzdHJpYnV0ZSB0aGUgZGVsaXZlcmVkIGRvY3VtZW50IChpbmNsdWRpbmcgYWJzdHJhY3QgLyBhYnN0cmFjdCkgaW4KZGlnaXRhbCBvciBwcmludGVkIGZvcm1hdCBhbmQgaW4gYW55IG1lZGl1bS4KCmIpIERlY2xhcmVzIHRoYXQgdGhlIGRvY3VtZW50IHN1Ym1pdHRlZCBpcyBpdHMgb3JpZ2luYWwgd29yaywgYW5kIHRoYXQKeW91IGhhdmUgdGhlIHJpZ2h0IHRvIGdyYW50IHRoZSByaWdodHMgY29udGFpbmVkIGluIHRoaXMgbGljZW5zZS4gRGVjbGFyZXMKdGhhdCB0aGUgZGVsaXZlcnkgb2YgdGhlIGRvY3VtZW50IGRvZXMgbm90IGluZnJpbmdlLCBhcyBmYXIgYXMgaXQgaXMKdGhlIHJpZ2h0cyBvZiBhbnkgb3RoZXIgcGVyc29uIG9yIGVudGl0eS4KCmMpIElmIHRoZSBkb2N1bWVudCBkZWxpdmVyZWQgY29udGFpbnMgbWF0ZXJpYWwgd2hpY2ggZG9lcyBub3QKcmlnaHRzLCBkZWNsYXJlcyB0aGF0IGl0IGhhcyBvYnRhaW5lZCBhdXRob3JpemF0aW9uIGZyb20gdGhlIGhvbGRlciBvZiB0aGUKY29weXJpZ2h0IHRvIGdyYW50IHRoZSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkbyBSaW8gR3JhbmRlIGRvIE5vcnRlIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdCB0aGlzIG1hdGVyaWFsIHdob3NlIHJpZ2h0cyBhcmUgb2YKdGhpcmQgcGFydGllcyBpcyBjbGVhcmx5IGlkZW50aWZpZWQgYW5kIHJlY29nbml6ZWQgaW4gdGhlIHRleHQgb3IKY29udGVudCBvZiB0aGUgZG9jdW1lbnQgZGVsaXZlcmVkLgoKSWYgdGhlIGRvY3VtZW50IHN1Ym1pdHRlZCBpcyBiYXNlZCBvbiBmdW5kZWQgb3Igc3VwcG9ydGVkIHdvcmsKYnkgYW5vdGhlciBpbnN0aXR1dGlvbiBvdGhlciB0aGFuIHRoZSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkbyBSaW8gR3JhbmRlIGRvIE5vcnRlLCBkZWNsYXJlcyB0aGF0IGl0IGhhcyBmdWxmaWxsZWQgYW55IG9ibGlnYXRpb25zIHJlcXVpcmVkIGJ5IHRoZSByZXNwZWN0aXZlIGFncmVlbWVudCBvciBhZ3JlZW1lbnQuCgpUaGUgVW5pdmVyc2lkYWRlIEZlZGVyYWwgZG8gUmlvIEdyYW5kZSBkbyBOb3J0ZSB3aWxsIGNsZWFybHkgaWRlbnRpZnkgaXRzIG5hbWUgKHMpIGFzIHRoZSBhdXRob3IgKHMpIG9yIGhvbGRlciAocykgb2YgdGhlIGRvY3VtZW50J3MgcmlnaHRzCmRlbGl2ZXJlZCwgYW5kIHdpbGwgbm90IG1ha2UgYW55IGNoYW5nZXMsIG90aGVyIHRoYW4gdGhvc2UgcGVybWl0dGVkIGJ5CnRoaXMgbGljZW5zZQo=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
rights_invalid_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
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
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