An atomistic simulation study of the effect of dopants on the morphology of YLiF4

Solid-state optical materials are a continuing field of study that has many important applications including lasers. YLiF4 is one material has been studied in detail however, no studies into the surface properties or crystal morphology have been carried out. This paper summaries the key findings of a bulk study into the material and extends it to consider the morphology of pure YLiF4 before looking at the segregation of rare earth dopants to the low index surfaces. The presence of these dopants at the surfaces is shown to have a stabilising effect on some of the indices resulting in a lowering of the surface energy. By considering the optimum dopant coverage at all surfaces, a prediction for the doped La:YLiF4 crystal is made.