Abstract
Calculations are performed on several aspects of the luminescence of pure CsI and CsI:Na. These include electronic-structure calculations by both pseudopotential and semi-empirical molecular-orbital methods, as well as lattice-configuration studies. The results suggest that the main observed emission in CsI:Na at 2.95 eV involves the recombination of a self-trapped exciton immediately adjacent to the substitutional Na impurity.
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