A theoretical model that allows to predict, for the first time, the luminescence properties of a new phosphor (BaSnSi3 O9 :Eu2+ ) is presented. The predicted emission wavelength, 488 nm with a 64 nm bandwidth, was confirmed by subsequent experimental work. The method consists in a multi-electron Hamiltonian parametrized from ab initio calculations. The luminescence properties of other similar compounds (i.e., BaHfSi3 O9 :Eu2+ and BaZrSi3 O9 :Eu2+ ), for which there is already experimental information, were also correctly reproduced.
Keywords: ab initio calculations; density functional calculations; lanthanides; luminescence.
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