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Muffin-tin potentials in EXAFS analysis.

B Ravel1

  • 1National Institute of Standards and Technology, Gaithersburg, MD 20899, USA.

Journal of Synchrotron Radiation
|August 21, 2015
PubMed
Summary
This summary is machine-generated.

Muffin-tin potentials, standard for extended X-ray absorption fine-structure (EXAFS) analysis, can quantitatively assess scattering geometries beyond the initial atomic cluster. This robust method enhances EXAFS data interpretation.

Keywords:
EXAFSdata analysismuffin-tin potentialreal-space multiple scattering

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Spectroscopy

Background:

  • Muffin-tin potentials are standard for calculating atomic cluster potential surfaces in extended X-ray absorption fine-structure (EXAFS) analysis.
  • The atomic coordinates defining the cluster are typically used for both potential calculation and enumeration of scattering paths in EXAFS.

Purpose of the Study:

  • To investigate the robustness of muffin-tin potentials for EXAFS data analysis.
  • To determine if muffin-tin potentials can quantitatively assess scattering geometries not explicitly included in the initial atomic cluster model.

Main Methods:

  • Utilizing standard muffin-tin potentials derived from atomic cluster coordinates.
  • Applying these potentials to analyze contributions from varied scattering geometries in EXAFS data.

Main Results:

  • Muffin-tin potentials demonstrate sufficient robustness for quantitative analysis.
  • These potentials can effectively examine contributions from scattering geometries beyond the original cluster definition.

Conclusions:

  • Muffin-tin potentials offer a versatile tool for advanced EXAFS data interpretation.
  • The method allows for a more comprehensive understanding of scattering phenomena in materials by including unrepresented geometries.