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The electronic structure and band gap of LiFePO4 and LiMnPO4

Cited 292 time in Web of Science Cited 302 time in Scopus
Authors
Zhou, Fei; Kang, Kisuk; Maxisch, Thomas; Ceder, Gerbrand; Morgan, Dane
Issue Date
2004-10
Citation
Solid State Communications, Vol.132 No.3-4, pp.181-186
Keywords
olivineband gapelectronic structurediffuse reflectance spectroscopy
Abstract
Materials with the olivine LixMPO4 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 LixMPO4 (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 LiFePO4, 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. (C) 2004 Elsevier Ltd. All rights reserved.
ISSN
0038-1098
URI
http://hdl.handle.net/10371/165194
DOI
https://doi.org/10.1016/j.ssc.2004.07.055
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College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Material Science and Engineering (재료공학부) Journal Papers (저널논문_재료공학부)
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