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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/55425
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dc.creatorAdailton Azevedo Araújo Filhopt_BR
dc.creatorFábio Lacerda Resende e Silvapt_BR
dc.creatorAriete Righipt_BR
dc.creatorMauricélio Bezerra da Silvapt_BR
dc.creatorBruno Poti e Silvapt_BR
dc.creatorEwerton Wagner Santos Caetanopt_BR
dc.creatorValder Nogueira Freirept_BR
dc.date.accessioned2023-06-27T18:08:50Z-
dc.date.available2023-06-27T18:08:50Z-
dc.date.issued2017-
dc.citation.volume250pt_BR
dc.citation.spage68pt_BR
dc.citation.epage74pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.jssc.2017.03.017pt_BR
dc.identifier.issn1095-726Xpt_BR
dc.identifier.urihttp://hdl.handle.net/1843/55425-
dc.description.resumoPowder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P21/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as Eg=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)pt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofJournal of Solid State Chemistry-
dc.rightsAcesso Restritopt_BR
dc.subjectSodium trititanatept_BR
dc.subjectStructural propertiespt_BR
dc.subjectOptoelectronic propertiespt_BR
dc.subjectDFT calculationspt_BR
dc.subjectX-ray diffractionpt_BR
dc.subjectScanning electron microscopypt_BR
dc.subjectUV–VIS spectroscopypt_BR
dc.subject.otherPropriedades ópticaspt_BR
dc.subject.otherRaios Xpt_BR
dc.subject.otherDifraçãopt_BR
dc.subject.otherMicroscopia eletrônica de varredurapt_BR
dc.titleStructural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: a comparison with XRD and optical absorption measurementspt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://www.sciencedirect.com/science/article/pii/S0022459617300889pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-8790-3944pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-9719-4734pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-8752-9609pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-7941-3956pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5830-8903pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-1021-6927pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-7867-3908pt_BR
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