Derivation of potentials for the rare-earth fluorides, and the calculationof lattice and intrinsic defect properties

A detailed reappraisal of the computer modelling of the rare-earth fluoride s is presented. A new set of interionic potentials is obtained by empirical fitting to crystal structural data alone. These potentials are then tested by calculation of elastic and dielectric constants, whose values agree fav ourably with those measured experimentally. Calculations are then presented of the basic defect formation energies for each material, and predictions of the expected type of intrinsic disorder made.