Electronic structure and optical properties of BaMoO4 powders

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dc.contributor.authorSczancoski, J. C.
dc.contributor.authorCavalcante, L. S.
dc.contributor.authorMarana, N. L. [UNESP]
dc.contributor.authorda Silva, R. O.
dc.contributor.authorTranquilin, R. L.
dc.contributor.authorJoya, M. R.
dc.contributor.authorPizani, P. S.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorSambrano, J. R. [UNESP]
dc.contributor.authorLi, M. Siu
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorAndres, J.
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniv Jaume 1
dc.date.accessioned2014-05-20T13:26:36Z
dc.date.available2014-05-20T13:26:36Z
dc.date.issued2010-03-01
dc.description.abstractBarium molybdate (BaMoO4) powders were synthesized by the co-precipitation method and processed in microwave-hydrothermal at 140 degrees C for different times. These powders were characterized by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), Fourier transform infrared (FT-IR), ultraviolet-visible (UV-vis) absorption spectroscopies and photoluminescence (PL) measurements. XRD patterns and FT-Raman spectra showed that these powders present a scheelite-type tetragonal structure without the presence of deleterious phases. FT-IR spectra exhibited a large absorption band situated at around 850.4 cm(-1), which is associated to the Mo-O antisymmetric stretching vibrations into the [MoO4] clusters. UV-vis absorption spectra indicated a reduction in the intermediary energy levels within band gap with the processing time evolution. First-principles quantum mechanical calculations based on the density functional theory were employed in order to understand the electronic structure (band structure and density of states) of this material. The powders when excited with different wavelengths (350 nm and 488 nm) presented variations. This phenomenon was explained through a model based in the presence of intermediary energy levels (deep and shallow holes) within the band gap. (C) 2009 Elsevier B.V. All rights reserved.en
dc.description.affiliationDipartimento Fis & DQ UFSCar, BR-13565905 São Carlos, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, DM GMSM, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, BR-14801907 Araraquara, SP, Brazil
dc.description.affiliationUniv São Paulo, IFSC, BR-13560970 São Carlos, SP, Brazil
dc.description.affiliationUniv Jaume 1, Dept Quim Fis Analit, Castellon de La Plana 12071, Spain
dc.description.affiliationUnespUniv Estadual Paulista, DM GMSM, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, BR-14801907 Araraquara, SP, Brazil
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.format.extent614-624
dc.identifierhttp://dx.doi.org/10.1016/j.cap.2009.08.006
dc.identifier.citationCurrent Applied Physics. Amsterdam: Elsevier B.V., v. 10, n. 2, p. 614-624, 2010.
dc.identifier.doi10.1016/j.cap.2009.08.006
dc.identifier.issn1567-1739
dc.identifier.urihttp://hdl.handle.net/11449/8601
dc.identifier.wosWOS:000272279000047
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofCurrent Applied Physics
dc.relation.ispartofjcr2.058
dc.relation.ispartofsjr0,647
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectMicrowave-hydrothermalen
dc.subjectPhotoluminescenceen
dc.subjectAb-initio calculationsen
dc.subjectBaMoO4 powdersen
dc.titleElectronic structure and optical properties of BaMoO4 powdersen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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