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

Autor: Manceau A; European Synchrotron Radiation Facility (ESRF) 38000Grenoble France.; ENS de Lyon, CNRS, Laboratoire de Chimie 69342Lyon France., Brossier R; Université Grenoble Alpes, CNRS, ISTerre 38000Grenoble France., Mathon O; European Synchrotron Radiation Facility (ESRF) 38000Grenoble France., Lomachenko KA; European Synchrotron Radiation Facility (ESRF) 38000Grenoble France., Retegan M; European Synchrotron Radiation Facility (ESRF) 38000Grenoble France., Glatzel P; European Synchrotron Radiation Facility (ESRF) 38000Grenoble France., Steinmann SN; ENS de Lyon, CNRS, Laboratoire de Chimie 69342Lyon France.
Jazyk: angličtina
Zdroj: Journal of applied crystallography [J Appl Crystallogr] 2024 Jul 17; Vol. 57 (Pt 4), pp. 1229-1234. Date of Electronic Publication: 2024 Jul 17 (Print Publication: 2024).
DOI: 10.1107/S1600576724005454
Abstrakt: 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.
(© Alain Manceau et al. 2024.)
Databáze: MEDLINE
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