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  • Title: Electronic structure of phospho-olivines Li(x)FePO4 (x = 0, 1) from soft-x-ray-absorption and -emission spectroscopies.
    Author: Augustsson A, Zhuang GV, Butorin SM, Osorio-Guillén JM, Dong CL, Ahuja R, Chang CL, Ross PN, Nordgren J, Guo JH.
    Journal: J Chem Phys; 2005 Nov 08; 123(18):184717. PubMed ID: 16292931.
    Abstract:
    The electronic structure of the phospho-olivine Li(x)FePO4 was studied using soft-x-ray-absorption (XAS) and emission spectroscopies. Characteristic changes in the valence and conduction bands are observed upon delithation of LiFePO4 into FePO4. In LiFePO4, the Fe-3d states are localized with little overlap with the O-2p states. Delithiation of LiFePO4 gives stronger hybridization between Fe-3d states and O-2p states leading to delocalization of the O-2p states. The Fe L-edge absorption spectra yield "fingerprints" of the different valence states of Fe in LiFePO4 and FePO4. Resonant soft-x-ray-emission spectroscopy at the Fe L edge shows strong contributions from resonant inelastic soft x-ray scattering (RIXS), which is described using an ionic picture of the Fe-3d states. Together the Fe L-edge XAS and RIXS study reveals a bonding character of the Fe 3d-O2p orbitals in FePO4 in contrast to a nonbonding character in LiFePO4.
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