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The effect of self-consistent potentials on EXAFS analysis.

B Ravel1, M Newville2, J J Kas3

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

Journal of Synchrotron Radiation
|November 2, 2017
PubMed
Summary
This summary is machine-generated.

A new theory program for extended X-ray-absorption fine structure (EXAFS) spectroscopy was developed. This tool shows that self-consistent scattering potentials have minimal impact on EXAFS data analysis.

Keywords:
EXAFSdata analysisreal-space multiple scattering

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Area of Science:

  • Materials Science
  • Spectroscopy
  • Computational Physics

Background:

  • Extended X-ray-absorption fine structure (EXAFS) spectroscopy is a powerful technique for determining local atomic structure.
  • Accurate theoretical standards are crucial for reliable EXAFS data analysis.
  • Existing theoretical models may not fully account for self-consistent electronic potentials.

Purpose of the Study:

  • To present a new theory program for EXAFS analysis, building upon the FEFF8 code.
  • To investigate the influence of self-consistent scattering potentials on EXAFS data fitting.
  • To provide an accessible tool for integrating theoretical calculations into EXAFS software.

Main Methods:

  • Development of a new theory program with an application programming interface for EXAFS analysis.
  • Systematic testing of theoretical fitting standards against measured EXAFS data.
  • Comparison of EXAFS fitting results using potentials computed with and without self-consistency.

Main Results:

  • The new theory program facilitates the integration of high-quality theoretical calculations into EXAFS analysis.
  • Methodical testing demonstrates the impact of self-consistent scattering potentials.
  • The study found that self-consistent potentials have a negligible effect on EXAFS analysis outcomes.

Conclusions:

  • The developed theory program enhances the capabilities of EXAFS data analysis software.
  • The findings indicate that the inclusion of self-consistent potentials in theoretical standards has minimal impact on structural determination via EXAFS.
  • This research validates current approaches while providing a new computational tool for the EXAFS community.