The energy landscape of a fluorite-structured superionic conductor

The energy landscapes of the fluorides of lead(II) and calcium is examined by minimizing the potential energy from configurations along molecular-dynamics trajectories. The results revealed inherent structures that were characterized by the number of defects they contain and the interactions of these defects, thus explaining the reasons for the clustering of it, related to the lattice's strain energy, and also discusses its implication for the mechanism of conduction.