Review of the first principles calculations and the design of cathode materials for Li-ion batteries

Cathode materials are the most critical chal- lenge for the large scale application of Li-ion batteries in electric vehicles and for the storages of electricity. The first principles calculations play an important role in develop- ment and optimization of novel cathode materials. In this paper, we overview the first principles calculations of energy, volume change, band-gap, phase diagram, and Li- ion transport mechanism of cathode materials with an emphasis on the design of such materials. We also over- view the recent progress of data mining techniques and the high-throughput first principles calculations for the design and development of cathode materials. Finally, we preview the challenges and opportunities of this rapidly developing field.