Discutiu-se a fotoluminescência para o tungstato de cálcio amorfo, observada à temperatura ambiente. Verificou-se que há concordância entre os resultados experimentais e teóricos. Neste trabalho foram simuladas as estruturas cristalinas e amorfas do tungstato de cálcio (CaWO4), comparando-se as respectivas estruturas eletrônicas. Os resultados dos cálculos teóricos indicam a formação de novos níveis de energia na banda de valência e de condução do amorfo. Estes níveis eletrônicos extras são os responsáveis pela formação da cauda na curva do espectro de absorção. Correspondentemente, medidas experimentais de absorção óptica mostraram a presença da cauda, com relação ao espectro do cristalino. Desta forma, pode-se interpretar a formação da cauda, como sendo associada aos defeitos promovidos na estrutura desordenada do material amorfo.

We discuss the nature of visible photoluminescence at room temperature in amorphous calcium tungstate taking into account the results of recent experimental and quantum mechanical theoretical studies. Our investigation of the electronic structure involved the use of first-principle molecular calculations to simulate the variation of the electronic structure in the calcium tungstate crystalline phase, which is known to have a direct band gap, and we also made an in-depth examination of amorphous calcium tungstate. The results of our theoretical calculations of amorphous calcium tungstate indicate that the formation of threefold coordination in the amorphous system may introduce delocalized electronic levels in the HOMO (highest occupied molecular orbital) and the LUMO (lowest unoccupied molecular orbital). These delocalized electronics levels are related to the formation of a tail in the absorbency spectrum curve. The results indicate that amorphous calcium tungstate has the conduction band near the band gap dominated by Ca states contribution. Experimental optical absorption measurements showed the presence of a tail. These results are interpreted by the nature of these exponential optical edges and tails, associated with defects promoted by the disordered structure of the amorphous material. We associate them with delocalized states in the band gap.