Computer modelling of rare-earth dopants in BaLiF3

Doping of BaLiF3 by rare-earth ions is considered using computer modelling techniques, Solution energies for a range of possible doping mechanisms are calculated, and predictions made of doping sites and charge-compensation s chemes. It is shown that there are definite trends going along the rare-ear th series. Comparisons with experimental measurements are made where these are available.