A computational study was made of mixed-metal fluorides. Potentials were derived in order to represent the structure and properties of undoped materials. Defect properties were then calculated and, finally, solution energies for rare-earth elements were calculated; thus permitting the preferred dopant sites and charge compensation mechanisms to be predicted.

Computer Modelling of Defect Structure and Rare Earth Doping in LiCaAlF6 and LiSrAlF6. J.B.Amaral, D.F.Plant, M.E.G.Valerio, R.A.Jackson: Journal of Physics - Condensed Matter, 2003, 15[17], 2523-33