Modelling the concentration dependence of rare earth doping in inorganic materials for optical applications: Application to rare earth doped barium aluminate

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 predict intrinsic defect disorder in the material. Solution energies for rare earth doping are then calculated, which enable the location of the dopant ions and their solubility limits to be predicted.

► Rare earth doping of BaAl2O4 has been modelled. ► Concentration dependent solution energies have been calculated. ► Solubility limits for rare earth dopants are predicted.