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FDMX: extended X-ray absorption fine structure calculations using the finite difference method.

Jay D Bourke1, Christopher T Chantler1, Yves Joly2

  • 1School of Physics, University of Melbourne, Australia.

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|February 27, 2016
PubMed
Summary
This summary is machine-generated.

A new computational package, FDMX, enables accurate X-ray absorption fine structure (XAFS) calculations across a wide energy range using a full-potential model without fitted parameters.

Keywords:
FDMNESFDMXX-ray absorptionXAFSfine structurefinite difference methods

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Area of Science:

  • Materials Science
  • Computational Physics
  • Spectroscopy

Background:

  • X-ray absorption fine structure (XAFS) spectroscopy is crucial for material characterization.
  • Accurate theoretical calculations of XAFS spectra are essential for data interpretation.
  • Existing methods often require approximations or fitted parameters, limiting their accuracy and applicability.

Purpose of the Study:

  • To introduce FDMX, a novel theoretical approach and computational package for XAFS calculations.
  • To enable accurate XAFS spectra calculations over an extended energy range using a full-potential model.
  • To provide a versatile tool without fitted parameters for diverse material systems.

Main Methods:

  • Developed a full-potential theoretical approach for XAFS calculations.
  • Implemented an energy-dependent spatial mesh for photoelectron wavefunctions.
  • Incorporated effective Debye-Waller damping and second-order lifetime broadening (inelastic scattering, plasmon coupling).

Main Results:

  • FDMX accurately calculates XAFS spectra across a complete energy range within a single framework.
  • The package provides accurate absorption cross sections in the near-edge region.
  • Demonstrated the package's capability with example spectra for elemental Sn, TiO2, and FeO6.

Conclusions:

  • FDMX represents a significant advancement in theoretical XAFS calculations.
  • The package offers a parameter-free, accurate, and comprehensive tool for XAFS analysis.
  • FDMX facilitates deeper understanding of electronic and structural properties of materials.