Modern approaches to calculation of the properties of materials for energy storage

Abstract

The modern technologies demands to compact and effective rechargeable systems of energy storage. Such systems needs for electronic devices, spacecrafts, hybrid cars etc. At the present time the Li-ion based batteries are among most popular rechargeable systems for different devices. Actual task in this area is searching of new perspective materials for cathodes, anodes and solid electrolytes. The goal of this task is creation Li-batteries with improved parameters such as capacity, energy density, cyclability. But the use Li-batteries for long-term and large- scale applications face some critical concerns, such as limited lithium resources and their increasing price. And here arises another task - searching of materials for the other type batteries (Na, K, etc.). Computational methods is very attractive to solving both mentioned tasks: modern computing packages allows to investigate the properties of a lot of hypotetical compounds without experimental work. In this work we present the results of modelling of conducting properties of some perspective compounds for batteries.