DFT2FEFFIT : a density-functional-theory-based structural toolkit to analyze EXAFS spectra.

Alain ManceauRomain BrossierOlivier MathonKirill A Lomachenko Marius Retegan Pieter Glatzel Stephan N Steinmann

Published in: Journal of applied crystallography (2024)

This article presents a Python-based program, DFT2FEFFIT , to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory 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.

Keyphrases

density functional theory
molecular dynamics
high resolution
air pollution
quantum dots
magnetic resonance imaging
mass spectrometry
metal organic framework
data analysis
transition metal