Microscopic theory of ionic motion in solid electrolytes

TL;DR

This paper introduces a first-principles microscopic theory for ionic conduction in crystals, providing insights into solid electrolytes and enabling the development of materials based on fundamental physics.

Contribution

It presents a novel formalism for describing ionic motion from first principles, aligning theoretical predictions with experimental data for solid electrolytes.

Findings

Ionic mobilities match experimental results for several materials.

The formalism offers a fundamental approach to designing solid electrolytes.

Provides new insights into ideal properties of ionic conductors.

Abstract

We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid electrolytes. Using \textit{ab initio} calculations, we show that our formalism results in ionic mobilities consistent with experiments for several materials. Our work opens the possibility of developing solid electrolytes based on fundamental physical principles rather than empirical descriptions of the underlying processes.