Computational procedure to an accurate DFT simulation to solid state systems

Detalhes bibliográficos
Autor(a) principal: Gomes, Eduardo O.
Data de Publicação: 2019
Outros Autores: Fabris, Guilherme da Silva Lopes, Ferrer, Mateus M., Motta, Fabiana Villela da, Delmonte, Maurício Roberto Bomio, Andres, Juan, Silva, Elson Longo da, Sambrano, Júlio Ricardo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/handle/123456789/43759
Resumo: 2029-12-30
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spelling Gomes, Eduardo O.Fabris, Guilherme da Silva LopesFerrer, Mateus M.Motta, Fabiana Villela daDelmonte, Maurício Roberto BomioAndres, JuanSilva, Elson Longo daSambrano, Júlio Ricardo2021-10-08T20:17:27Z2019-12GOMES, Eduardo O.; FABRIS, Guilherme S.L.; FERRER, Mateus M.; MOTTA, Fabiana V.; BOMIO, Mauricio R.D.; ANDRES, Juan; LONGO, Elson; SAMBRANO, Julio R.. Computational procedure to an accurate DFT simulation to solid state systems. Computational Materials Science, [S.L.], v. 170, p. 109176, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0927025619304756?via%3Dihub. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1016/j.commatsci.2019.109176.0927-0256https://repositorio.ufrn.br/handle/123456789/4375910.1016/j.commatsci.2019.109176ElsevierQuantum computation methodologyDFTBasis set optimizationBaMoO4Computational procedure to an accurate DFT simulation to solid state systemsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article2029-12-30The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that the characteristics of certain classes of materials can be represented with great precision, it is still necessary to improve the methods and strategies in order to achieve more realistic computational modeling. In the present work, strategies are reported in a systematic way for the accurate representation of crystalline systems. The crystalline compound chosen for the study as a case test was BaMoO4, both because of its potential technological application and because of the low accuracy of the simulations previously reported in the literature. The computational models were carried out with the B3LYP and WC1LYP functionals selected from an initial set containing eight hybrid functionals in conjunction with an all-electron basis set. Two different strategies were applied for improving the description of the initial models, both involving atomic basis set optimization and Hartree-Fock exchange percentage adjustment. The results obtained with the two strategies show a precision of structural parameters, band gap energy, and vibrational properties never before presented in theoretical studies of BaMoO4. Finally, a flowchart of good calculation practices is elaborated. This can be of great value for the organization and conduction of calculations in new researchengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/43759/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/43759/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/437592024-03-19 01:04:38.02oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2024-03-19T04:04:38Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Computational procedure to an accurate DFT simulation to solid state systems
title Computational procedure to an accurate DFT simulation to solid state systems
spellingShingle Computational procedure to an accurate DFT simulation to solid state systems
Gomes, Eduardo O.
Quantum computation methodology
DFT
Basis set optimization
BaMoO4
title_short Computational procedure to an accurate DFT simulation to solid state systems
title_full Computational procedure to an accurate DFT simulation to solid state systems
title_fullStr Computational procedure to an accurate DFT simulation to solid state systems
title_full_unstemmed Computational procedure to an accurate DFT simulation to solid state systems
title_sort Computational procedure to an accurate DFT simulation to solid state systems
author Gomes, Eduardo O.
author_facet Gomes, Eduardo O.
Fabris, Guilherme da Silva Lopes
Ferrer, Mateus M.
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Andres, Juan
Silva, Elson Longo da
Sambrano, Júlio Ricardo
author_role author
author2 Fabris, Guilherme da Silva Lopes
Ferrer, Mateus M.
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Andres, Juan
Silva, Elson Longo da
Sambrano, Júlio Ricardo
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Gomes, Eduardo O.
Fabris, Guilherme da Silva Lopes
Ferrer, Mateus M.
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Andres, Juan
Silva, Elson Longo da
Sambrano, Júlio Ricardo
dc.subject.por.fl_str_mv Quantum computation methodology
DFT
Basis set optimization
BaMoO4
topic Quantum computation methodology
DFT
Basis set optimization
BaMoO4
description 2029-12-30
publishDate 2019
dc.date.issued.fl_str_mv 2019-12
dc.date.accessioned.fl_str_mv 2021-10-08T20:17:27Z
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 GOMES, Eduardo O.; FABRIS, Guilherme S.L.; FERRER, Mateus M.; MOTTA, Fabiana V.; BOMIO, Mauricio R.D.; ANDRES, Juan; LONGO, Elson; SAMBRANO, Julio R.. Computational procedure to an accurate DFT simulation to solid state systems. Computational Materials Science, [S.L.], v. 170, p. 109176, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0927025619304756?via%3Dihub. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1016/j.commatsci.2019.109176.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/handle/123456789/43759
dc.identifier.issn.none.fl_str_mv 0927-0256
dc.identifier.doi.none.fl_str_mv 10.1016/j.commatsci.2019.109176
identifier_str_mv GOMES, Eduardo O.; FABRIS, Guilherme S.L.; FERRER, Mateus M.; MOTTA, Fabiana V.; BOMIO, Mauricio R.D.; ANDRES, Juan; LONGO, Elson; SAMBRANO, Julio R.. Computational procedure to an accurate DFT simulation to solid state systems. Computational Materials Science, [S.L.], v. 170, p. 109176, dez. 2019. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0927025619304756?via%3Dihub. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1016/j.commatsci.2019.109176.
0927-0256
10.1016/j.commatsci.2019.109176
url https://repositorio.ufrn.br/handle/123456789/43759
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
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reponame_str Repositório Institucional da UFRN
collection Repositório Institucional da UFRN
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