The effect of self-consistent potentials on EXAFS analysis

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.