Ab initio molecular dynamics simulation of the superionic state in Pb_0.78Sr_0.19K_0.03F_1.97 solid solution: fluoride sublattice behaviour

Abstract

The structural and transport characteristics of the behavior of the fluorine-ion sublattice in the solid solution Pb0.78Sr0.19K0.03F1.97 were studied using the method of non-empirical molecular dynamics. It is shown that the local diffusion of fluoride ions varies depending on the nature of the dopant atom, which is consistent with experimentally observed transport characteristics.