Work

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

Year: 2015

Type: article

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. © 2015 Wiley Periodicals, Inc.

Source: International Journal of Quantum Chemistry

DOI: 10.1002/qua.24948

Authors: Heejin Kim, Yousung Jung

Institutions: Korea Basic Science Institute, Korea Advanced Institute of Science and Technology

Language: English

Topic: Advancements in Battery Materials

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: bronze

Funders: National Research Foundation, National Research Foundation of Korea