Moraes, Eduardo deDelmonte, Mauricio Roberto BomioLongo, Valeria M.Longo, Elson [UNESP]Varela, José Arana [UNESP]2015-05-152015-05-152013Current Physical Chemistry, v. 4, n. 1, p. 4-14, 2013.1877-9476http://hdl.handle.net/11449/123467In this paper, we report a detailed structural and electronic characterization of PbMoO4 crystals by using a conventional hydrothermal (CH) method. The samples were characterized by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), field-emission gun scanning electron microscopy (FEG-SEM) and photoluminescence (PL) measurements. In addition, first-principles quantum mechanical calculations based on the density functional theory were employed in order to understand the band structure and density of states for the PbMoO4. Analysis of both theoretical and experimental results allows to rationalize the role of order-disorder effects in the observed green PL emissions in these ordered powders.4-14engDFT calculationsHydrothermal synthesisLead molybdatePhotoluminescenceArtigoAcesso restrito955829931218385218073992142392009848311210578810