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The optical properties of Eu 3+ doped BaAl 2 O 4 are studied by computational and experimental methods. Atomistic modelling is used to make predictions of doping sites and charge compensation schemes. Crystal field parameters are then calculated and used to obtain the energies of the electronic transitions of the Eu 3+ ion. The experimental emission spectrum was obtained...
This paper reports a method for modelling the concentration dependence of rare earth doping in inorganic materials. The method is applied to barium aluminate, which when doped with rare earth ions has important optical applications as a phosphor material. Interatomic potentials are derived by fitting to the structures of barium aluminates, and used to calculate defect formation energies and thus to...
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