The electronic structure and band gap of LiFePO4 and LiMnPO4

By F. Zhou, K. Kang, T. Maxisch, Gerbrand Ceder, Dane Morgan. 2004

374 citations recorded by the source corpus.

Abstract Materials with the olivine Li x MPO 4 structure form an important new class of materials for rechargeable Li batteries. There is significant interest in their electronic properties because of the importance of electronic conductivity in batteries for high-rate applications. The density of states of Li x MPO 4 ( x =0, 1 and M=Fe, Mn) has been determined with the ab initio generalized gradient approximation (GGA)+ U method, appropriate for these correlated electron systems. Computed results are compared with the optical gap of LiFePO 4 , as measured using UV–Vis-NIR diffuse reflectance spectroscopy. The results obtained from experiment (3.8–4.0 eV) and GGA+ U computations (3.7 eV) are in very good agreement. However, standard GGA, without the same level of treatment of electron correlation, is shown to make large errors in predicting the electronic structure. It is argued that olivines are likely to be polaronic conductors with extrinsically determined carrier levels and that their electronic conductivity is therefore not simply related to the band gap.

Subfields: Electrical and Electronic Engineering, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/dfade20c3c5fe2962a63e807a2543a54f2373868

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

1. D. Seo
2. A. Urban
3. Gerbrand Ceder
4. Yifei Mo
5. Qiang Bai
6. Anubhav Jain
7. Shyue Ping Ong
8. K. Kang

In Polymers and Plastics

1. D. Seo
2. Gerbrand Ceder

Citations in the corpus

• Computational understanding of Li-ion batteries (2016, background): “In addition, DFT+U also correctly describes charge localisation and disproportionation, which is not captured by pure GGA/LDA calculations.(43) Yahia et al.”