Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New Eu(II)‐Based Phosphor

Abstract

We present here our theoretical model that allows to predict, for the first time, the luminescence properties of a new phosphor (BaSnSi3O9:Eu2+) before the experiment is performed. The predicted emission wavelength, 488 nm with a 64 nm bandwidth, is confirmed by subsequent experimental work. The method consists in a multielectronic Hamiltonian parametrized from ab initio calculations. The luminescence properties of other similar compounds (BaHfSi3O9:Eu2+ and BaZrSi3O9:Eu2+), for which there is already experimental information, are also correctly reproduced.