First-principles Study on LiFePO4 Materials for Lithium-Ion Battery

S. Z. Wang, G. Zhang, J. L. Gao, J. Wang, Y. Y. Wang, C. J. Nan, D. Y. Huang, L. L. Chen, J. F. Song, P. H. Luo

2018

Abstract

In this paper, the band structure and density of states of LiFePO4 are calculated by first principles. It is found that LiFePO4 is a semiconductor with the f band gap of 0.786eV. The electrochemical properties of LiFePO4 are mainly influenced by Fe element. The thermodynamic properties of cathode material LiFePO4 for lithium ion battery were also studied. The entropy S, the specific heat capacity C and the enthalpy H of the LiFePO4 increased with the increase of temperature and the Gibbs free energy G decreased with the increase of temperature in the paper.

Paper Citation

in Harvard Style

Wang S., Zhang G., Gao J., Wang J., Wang Y., Nan C., Huang D., Chen L., Song J. and Luo P. (2018). First-principles Study on LiFePO4 Materials for Lithium-Ion Battery.In Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE, ISBN 978-989-758-346-9, pages 133-138. DOI: 10.5220/0007435601330138

in Bibtex Style

@conference{iwmce18,
author={S. Z. Wang and G. Zhang and J. L. Gao and J. Wang and Y. Y. Wang and C. J. Nan and D. Y. Huang and L. L. Chen and J. F. Song and P. H. Luo},
title={First-principles Study on LiFePO4 Materials for Lithium-Ion Battery},
booktitle={Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE,},
year={2018},
pages={133-138},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0007435601330138},
isbn={978-989-758-346-9},
}

in EndNote Style

TY - CONF

JO - Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE,
TI - First-principles Study on LiFePO4 Materials for Lithium-Ion Battery
SN - 978-989-758-346-9
AU - Wang S.
AU - Zhang G.
AU - Gao J.
AU - Wang J.
AU - Wang Y.
AU - Nan C.
AU - Huang D.
AU - Chen L.
AU - Song J.
AU - Luo P.
PY - 2018
SP - 133
EP - 138
DO - 10.5220/0007435601330138