The effect of self‐consistent potentials on EXAFS analysis

A theory program intended for use with extended X‐ray‐absorption fine structure (EXAFS) spectroscopy and based on the popular FEFF8 is presented. It provides an application programming interface designed to make it easy to integrate high‐quality theory into EXAFS analysis software. This new code is...

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Bibliographic Details
Published in:Journal of synchrotron radiation 2017-11, Vol.24 (6), p.1173-1179
Main Authors: Ravel, B., Newville, M., Kas, J. J., Rehr, J. J.
Format: Article
Language:English
Subjects:
Application programming interface
Data analysis
EXAFS
Fine structure
Instruments & Instrumentation
Optics
Physics
real‐space multiple scattering
Test procedures
X-rays
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Summary:A theory program intended for use with extended X‐ray‐absorption fine structure (EXAFS) spectroscopy and based on the popular FEFF8 is presented. It provides an application programming interface designed to make it easy to integrate high‐quality theory into EXAFS analysis software. This new code is then used to examine the impact of self‐consistent scattering potentials on EXAFS data analysis by methodical testing of theoretical fitting standards against a curated suite of measured EXAFS data. For each data set, the results of a fit are compared using a well characterized structural model and theoretical fitting standards computed both with and without self‐consistent potentials. It is demonstrated that the use of self‐consistent potentials has scant impact on the results of the EXAFS analysis. The use of self‐consistency in the computation of scattering potentials has scant impact on EXAFS analysis.
ISSN:1600-5775
0909-0495
1600-5775
DOI:10.1107/S1600577517011651