Moreau, P. & Boucher, F. (2012) Revisiting lithium K and iron M-2,M-3 edge superimposition: The case of lithium battery material LiFePO4. Micron, 43 16–21.
Added by: Laurent Cournède (2016-03-10 21:28:40)
|Type de référence: Article
Numéro d'identification (ISBN etc.): 0968-4328
Clé BibTeX: Moreau2012
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Mots-clés: Density functional theory, Dielectric function calculation, EELS, Electron energy loss spectroscopy (EELS), electronic-structure, energy-loss spectroscopy, excitations, Lithium K edge, lixfepo4, Local field effects, Multiplet calculations, phases, resolution, spectra
Créateurs: Boucher, Moreau
Consultations : 1/362
Indice de consultation : 2%
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Experimental electron energy-loss spectra are presented for FePO4, LiFePO4 and NaFePO4 from 0 to 80 eV. With the help of the NaFePO4 spectrum in the 50-80 eV range, the double peak observed in LiFePO4 could be ascribed to the presence of Fe-II and not to the Li K edge, contrary to what was thought previously. Crystal field multiplet calculations confirm this attribution. Using VASP programme based on density functional theory, dielectric response calculations including local field effects in the Hartree approximation are then proven to properly simulate the fine structures due to the lithium K edge. By comparing absolute spectrum intensities, it is shown that the lithium K edge cannot be used to quantify lithium in such compounds. This detailed comparison between theoretical calculations and experimental spectra helps defining the relevant parameters governing intensities in the 50-80 energy range. (C) 2011 Elsevier Ltd. All rights reserved.
Added by: Laurent Cournède