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The effect of self-consistent potentials on EXAFS analysis

Published

Author(s)

Bruce D. Ravel, M. Newville, Josh J. Kas, John J. Rehr

Abstract

We present an EXAFS-oriented theory program based on the popular Feff8 and providing an application programming interface designed to make it easy to integrate high-quality theory into EXAFS analysis software. We then use this new code 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, we compare the results of a fit using a well-characterized structural model and theoretical fitting standards computed both with and without self-consistent potentials. We demonstrate that the use of self- consistent potentials has scant impact on the results of the EXAFS analysis.
Citation
Journal of Synchrotron Radiation
Volume
24

Keywords

EXAFS, multiple scattering theory, self-consistent potentials

Citation

Ravel, B. , Newville, M. , Kas, J. and Rehr, J. (2017), The effect of self-consistent potentials on EXAFS analysis, Journal of Synchrotron Radiation, [online], https://doi.org/10.1107/S1600577517011651 (Accessed March 1, 2024)
Created November 1, 2017, Updated October 13, 2022