DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra
Résumé
This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory (DFT) structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca$_{10}$-(PO$_4$)$_6$F$_2$ ] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.
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