Dielectric relaxation of lithium-doped zinc fluoride

It has been claimed that Li-doped ZnF2 exhibits anisotropic dielectric relaxation. However, the mechanism for this behaviour has not been resolved. Here, we present a new analysis of the defect structures and reactions in this system based on results from atomistic simulations. In particular, the relative energies for the solution of LiF are predicted which lead to the structure of a split Li+ interstitial cluster. The implications of this to the dielectric relaxation processes are discussed. This requires an analysis of Li+ ion migration and cluster binding energies.