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

ABSTRACT: 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 [Ca₁₀(PO₄)₆F₂] 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.

SUBMITTER: Manceau A

PROVIDER: S-EPMC11299619 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature

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

Manceau Alain A Brossier Romain R Mathon Olivier O Lomachenko Kirill A KA Retegan Marius M Glatzel Pieter P Steinmann Stephan N SN

Journal of applied crystallography 20240717 Pt 4

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 [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software i ...[more]

PMID: 39108809

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