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

Alain Manceau^1,2, Romain Brossier³, Olivier Mathon¹

¹European Synchrotron Radiation Facility (ESRF) 38000Grenoble France.

Journal of Applied Crystallography

|August 7, 2024

Summary

A new Python program, DFT2FEFFIT, aids in analyzing complex materials by comparing theoretical and experimental X-ray spectra. This tool simplifies the process for challenging samples like Ce-doped fluorapatite.

Keywords:

DFT EXAFS FEFF software apatite cerium density functional theory rare earth elements

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Area of Science:

Materials Science
Computational Chemistry
Spectroscopy

Background:

Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy is crucial for local structure determination.
Analyzing complex materials with conventional methods can be challenging.
Density Functional Theory (DFT) provides theoretical structural models.

Purpose of the Study:

To introduce DFT2FEFFIT, a novel Python program for regressing theoretical EXAFS spectra against experimental data.
To demonstrate the program's utility in analyzing challenging materials, using Ce-doped fluorapatite as a case study.

Main Methods:

Development of a Python-based program, DFT2FEFFIT.
Utilizing DFT for theoretical EXAFS spectra generation.
Regression analysis of theoretical spectra against experimental EXAFS data.
Application to Ce-doped fluorapatite [Ca10(PO4)6F2].

Main Results:

Successful regression of theoretical EXAFS spectra against experimental data for Ce-doped fluorapatite.
Demonstration of DFT2FEFFIT's capability to handle materials difficult for conventional analysis.
The software provides an open-source solution for EXAFS data analysis.

Conclusions:

DFT2FEFFIT offers a robust method for analyzing EXAFS spectra, particularly for complex materials.
The program facilitates a more accurate interpretation of local atomic environments.
Open-source availability promotes wider adoption and advancement in EXAFS analysis.