Prediction of electrostatic potential variations with the tetragonal distortion of the PbFC1-type lattice

摘要

The Coulomb potential is estimated for the tetragonal distortion of the PbFCl-type lattice using Ewald's formula over a large lattice ratio cia range. The expressions describing the lattice self-potentials for distinct ion sites as functions of cia are derived by taking into account the regular symmetric crystallization. The obtained results will be useful for elucidate the ionic behavior with high-pressure of this type of layered crystals. [References: 23]