Electronic structure and optical spectra of novel rechargeable lithium batteries

Gennadiy E. Grechnev; Rajeev Ahuja; Jinghua Guo; Olle Eriksson

doi:10.1117/12.569601

20 July 2004 Electronic structure and optical spectra of novel rechargeable lithium batteries

Gennadiy E. Grechnev, Rajeev Ahuja, Jinghua Guo, Olle Eriksson

Proceedings Volume 5507, XVI International Conference on Spectroscopy of Molecules and Crystals; (2004) https://doi.org/10.1117/12.569601
Event: XVI International Conference on Spectroscopy of Molecules and Crystals, 2003, Sevastopol, Ukraine

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 t_2g and e_g d-bands of manganese in LiMn₂O₄ spinel.

Citation Download Citation

Gennadiy E. Grechnev, Rajeev Ahuja, Jinghua Guo, and Olle Eriksson "Electronic structure and optical spectra of novel rechargeable lithium batteries", Proc. SPIE 5507, XVI International Conference on Spectroscopy of Molecules and Crystals, (20 July 2004); https://doi.org/10.1117/12.569601

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