Abstract
AbstractA computational approach to calculating the optical properties of doped metal fluoride materials is presented, and applied to rare earth doping in the BaY2F8 and LaF3 systems. Optimal locations for dopant ions are predicted, along with solution energies and charge compensation mechanisms. Energy levels for dopant ions are predicted using adapted crystal field calculations. The results of the predictions are compared with experimental data. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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