| Autor: |
Manceau, Alain, Brossier, Romain, Mathon, Olivier, Lomachenko, Kirill A., Retegan, Marius, Glatzel, Pieter, Steinmann, Stephan N. |
| Předmět: |
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| Zdroj: |
Journal of Applied Crystallography; Aug2024, Vol. 57 Issue 4, p1229-1234, 6p |
| 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 [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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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