Computer modelling of defect structure and rare earth doping in LiCaAlF6 and LiSrAlF6

This paper describes a computational study of the mixed metal fluorides LiCaAlF6 and LiSrAlF6, which have potential technological applications when doped with a range of elements, especially those from the rare earth series. Potentials are derived to represent the structure and properties of the undoped materials, then defect properties are calculated, and finally solution energies for rare earth elements are calculated, enabling preferred dopant sites and charge compensation mechanisms to be predicted.