Computational Materials Design of Rare-Earth-Based Fast Oxygen Ion Conductors by First-Principles Simulation Based on Density Functional Theory

Abstract

We studied atomic and electronic properties of La2GeO5-based materials by first-principles calculations based on density functional theory. We analyzed effects of doping on stable structures, electronic densities of states, oxygen migration paths and activation energies in order to evaluate their capabilities in application to electrolytes. We focus on minimum energy paths of oxygen migration based on nudged elastic band analysis in order to figure out ion conduction properties in low temperatures. Based on the results, we will discuss the potentials and hindrances of the materials as solid electrolytes operable in low temperatures and give guiding principles for the materials design.