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Proceedings Paper

Electronic structure and optical spectra of novel rechargeable lithium batteries
Author(s): Gennadiy E. Grechnev; Rajeev Ahuja; Jinghua Guo; Olle Eriksson
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Paper Abstract

Electronic spectra of promising materials for rechargeable lithium batteries, LiC6 and LiMn2O4, have been studied. Theoretical calculations in combination with experiments for the π*0 and σ* x-ray absorption edges are reported for the pure graphite and the graphite intercalation compound, LiC6. The anisotropy of the absorption spectra is due to the difference in the optical matrix elements for two different polarizations, which is a result of the anisotropic crystallographic and electronic properties of LiC6. Theory and experiment agree well for the rr and a resonances. By comparing calculations which include the effect of the core hole with similar calculations which do not, we conclude that is x-ray absorption in LiC6 is partly associated with an excitonic effect. The electronic structure and optical absorption spectrum of LiMn204 spinel has been calculated and compared with available experimental data. The calculated absorption coefficient appeared to be in agreement with experiment, and the features of the absorption are associated with transitions between the exchange and crystal-field split t2g and eg d-bands of manganese in LiMn2O4 spinel.

Paper Details

Date Published: 20 July 2004
PDF: 10 pages
Proc. SPIE 5507, XVI International Conference on Spectroscopy of Molecules and Crystals, (20 July 2004); doi: 10.1117/12.569601
Show Author Affiliations
Gennadiy E. Grechnev, B. Verkin Institute for Low Temperature Physics (Ukraine)
Rajeev Ahuja, Uppsala Univ. (Sweden)
Jinghua Guo, Lawrence Berkeley National Lab. (United States)
Uppsala Univ. (Sweden)
Olle Eriksson, Uppsala Univ. (Sweden)

Published in SPIE Proceedings Vol. 5507:
XVI International Conference on Spectroscopy of Molecules and Crystals
Galyna O. Puchkovska; Tatiana A. Gavrilko; Olexandr I. Lizengevich, Editor(s)

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