Topological analysis of procrystal electron densities as a tool for computational modeling of solid electrolytes: A case study of known and promising potassium conductors

Abstract

We present and test a procedure for selection of migration ion pathways, which is fast and rests upon topological analysis of model electron density distributions for big sets of promising solid electrolytes with known structure. The main idea of the proposed approach is to identify the disposition of critical points (CPs), namely, cage CPs, and ring CPs, calculated for the procrystal electron density distributions and to analyze their connectivity. The results obtained for a number of known and promising potassium solid electrolytes selected show a positive correlation between the migration energies calculated within the density functional theory approaches available as a benchmark and the electron density values in the ring CPs. The proposed approach is considered as a tool for high-throughput searching for promising solid electrolytes and can be applied to speed up the nudged elastic band method convergence for complex systems.