Computational procedure to an accurate DFT simulation to solid state systems

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dc.contributor.authorGomes, Eduardo O.
dc.contributor.authorFabris, Guilherme da Silva Lopes
dc.contributor.authorFerrer, Mateus M.
dc.contributor.authorMotta, Fabiana Villela da
dc.contributor.authorDelmonte, Maurício Roberto Bomio
dc.contributor.authorAndres, Juan
dc.contributor.authorSilva, Elson Longo da
dc.contributor.authorSambrano, Júlio Ricardo
dc.date.accessioned2021-10-08T20:17:27Z
dc.date.issued2019-12
dc.description.embargo2029-12-30
dc.description.resumoThe 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 researchpt_BR
dc.identifier.citationGOMES, 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.pt_BR
dc.identifier.doi10.1016/j.commatsci.2019.109176
dc.identifier.issn0927-0256
dc.identifier.urihttps://repositorio.ufrn.br/handle/123456789/43759
dc.languageenpt_BR
dc.publisherElsevierpt_BR
dc.subjectQuantum computation methodologypt_BR
dc.subjectDFTpt_BR
dc.subjectBasis set optimizationpt_BR
dc.subjectBaMoO4pt_BR
dc.titleComputational procedure to an accurate DFT simulation to solid state systemspt_BR
dc.typearticlept_BR

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