Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3

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dc.contributor.authorDuarte, Thiago M. [UNESP]
dc.contributor.authorBuzolin, Prescila G. C. [UNESP]
dc.contributor.authorSantos, Ieda M. G.
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)
dc.date.accessioned2018-12-11T17:28:20Z
dc.date.available2018-12-11T17:28:20Z
dc.date.issued2016-06-01
dc.description.abstractThis work aimed to study the influence of seven hybrid functionals (B3LYP, B1WC, B3PW, PBE0, PBESOL0, SOGGAXC, and WC1LYP) and selected basis sets in the CRYSTAL software library on the calculated structural, electronic, mechanical, and vibrational properties of BaSnO3 under the framework of periodic density functional theory. Based on the results showing the best approximation of the experimental band gap energy and lattice parameter, the PBE0 functional and the Baranek basis set were used to optimize the outer valence shell functions, αsp and αd, in order to improve the quality of calculated properties. An analysis was done to determine the density of states, band structure, elastic constants, and infrared (IR) active modes. The results were compared with other reported quantum mechanical calculations and available experimental data.en
dc.description.affiliationGrupo de Modelagem e Simulação Molecular UNESP
dc.description.affiliationLaboratório de Combustíveis e Materiais UFPB
dc.description.affiliationInstituto de Química CDMF UNESP
dc.description.affiliationUnespGrupo de Modelagem e Simulação Molecular UNESP
dc.description.affiliationUnespInstituto de Química CDMF UNESP
dc.identifierhttp://dx.doi.org/10.1007/s00214-016-1901-1
dc.identifier.citationTheoretical Chemistry Accounts, v. 135, n. 6, 2016.
dc.identifier.doi10.1007/s00214-016-1901-1
dc.identifier.file2-s2.0-84971330339.pdf
dc.identifier.issn1432-881X
dc.identifier.lattes9807050151170730
dc.identifier.orcid0000-0002-7615-3922
dc.identifier.scopus2-s2.0-84971330339
dc.identifier.urihttp://hdl.handle.net/11449/178044
dc.language.isoeng
dc.relation.ispartofTheoretical Chemistry Accounts
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectBasis set
dc.subjectBaSnO3
dc.subjectCRYSTAL
dc.subjectHybrid functional
dc.subjectPerovskite
dc.titleChoice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3en
dc.typeArtigo
unesp.author.lattes9807050151170730(2)
unesp.author.orcid0000-0002-7615-3922(2)

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