Anicete-Santos, M.Lima, R. C.Orhan, E.Maurera, M. A. M. A.Simoes, L. G. P.Souza, G.Pizani, P. S.Leite, E. R.Varela, José Arana [UNESP]Longo, Elson [UNESP]2014-05-202014-05-202005-01-01Journal of Computer-aided Materials Design. Dordrecht: Springer, v. 12, n. 2-3, p. 111-119, 2005.0928-1045http://hdl.handle.net/11449/32271The SrWO4 (SWO) powders were synthesized by the polymeric precursor method and annealed at different temperatures. The SWO structure was obtained by X-ray diffraction and the corresponding photoluminescence (PL) spectra was measured. The PL results reveal that the structural order-disorder degree in the SWO lattice influences in the PL emission intensity. Only the structurally order-disordered samples present broad and intense PL band in the visible range. To understand the origin of this phenomenon, we performed quantum-mechanical calculations with crystalline and order-disordered SWO periodic models. Their electronic structures were analyzed in terms of band structure. The appearance of localized levels in the band gap of the order-disordered structure was evidenced and is a favorable condition for the intense PL to occur.111-119engelectronic structureorder-disorderoxide powderphotoluminescencescheeliteSrWO4Artigo10.1007/s10820-006-9002-4WOS:000240432700004Acesso restrito