Muffin-tin potentials in EXAFS analysis.
Muffin-tin potentials are the standard tool for calculating the potential surface of a cluster of atoms for use in the analysis of extended X-ray absorption fine-structure (EXAFS) data. The set of Cartesian coordinates used to define the positions of atoms in the cluster and to calculate the muffin-tin potentials is commonly also used to enumerate the scattering paths used in the EXAFS data analysis. In this paper, it is shown that these muffin-tin potentials are sufficiently robust to be used to examine quantitatively contributions to the EXAFS data from scattering geometries not represented in the original cluster.
National Institute of Standards and Technology, Gaithersburg, MD 20899, USA.
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Ravel
EXAFS; data analysis; muffin-tin potential; real-space multiple scattering