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Soft X-ray absorption near-edge structures (XANES) at the L2,3-edges of transition metal has been widely used for investigating the chemical reactions during charge-discharge cycles in the cathode materials of lithium ion batteries. In order to extract the information about the electronic structures from the experimental results, however, a theoretical tool that can deal with the strong electronic correlations between 2p and 3d electrons is necessary. In this study, the ab-initio multiplet method based on the relativistic configuration interaction (CI) method has been applied to the calculations of Fe-L2,3 XANES of LiFePO4 and FePO4. Experimental XANES spectra were quantitatively reproduced by this method. The effects of local symmetries around Fe ions to the spectral shapes were also discussed. [doi:10.2320/matertrans.MA201573]

materials transactions

&lt;i&gt;Ab-Initio&lt;/i&gt; Multiplet Calculations of Fe-&lt;i&gt;L&lt;/i&gt;&lt;sub&gt;2,3&lt;/sub&gt; X-ray Absorption Spectra in LiFePO&lt;sub&gt;4&lt;/sub&gt; and FePO&lt;sub&gt;4&lt;/sub&gt;