A perspective on the electronic structure calculations for properties of battery electrode materials

Abstract

Electronic structure calculations are widely and increasingly utilized for understanding, designing, screening, and analyzing the material properties in various applications. Especially, for the last two decades, researches on the rechargeable battery have grown rapidly with the help of computational materials science. In this perspective, we briefly overview the current status of such progresses in the battery electrode. In particular, the configuration problem to determine the ground structure for estimating thermodynamic properties such as voltage and intermediate phase is discussed, followed by theoretical interpretations on the phase behavior and phase boundary migration. Some future challenges are commented.