Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Development of XAFS theory.

A L Ankudinov1, J J Rehr

  • 1Department of Physics, Box 351560, University of Washington, Seattle, WA 98195, USA. alex@phys.washington.edu

Journal of Synchrotron Radiation
|August 29, 2003
PubMed
Summary

Theoretical simulations of X-ray absorption fine structure (XAFS) aid experimental analysis. While extended X-ray absorption fine structure (EXAFS) provides geometric data, X-ray absorption near-edge structure (XANES) calculations offer semi-quantitative electronic insights but require further refinement.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Efficient Variable-Time Implementation of the RT-EOM-CCSDT Approach for Core and Valence Ionization Spectral Functions.

Journal of chemical theory and computation·2025
Same author

Ab Initio Multiplet-Plus-Cumulant Approach for Correlation Effects in X-Ray Photoelectron Spectroscopy.

Physical review letters·2022
Same author

Real-Time Equation-of-Motion CCSD Cumulant Green's Function.

Journal of chemical theory and computation·2022
Same author

Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus.

Journal of synchrotron radiation·2021
Same author

Equation-of-Motion Coupled-Cluster Cumulant Green's Function for Excited States and X-Ray Spectra.

Frontiers in chemistry·2021
Same author

Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO<sub>3</sub> and rutile TiO<sub>2</sub>: Experiment and first-principles theory with general application to spectroscopic analysis.

Physical review. B·2021

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • X-ray absorption fine structure (XAFS) spectroscopy is crucial for determining material properties.
  • Extended X-ray absorption fine structure (EXAFS) yields geometric information (e.g., bond distances).
  • X-ray absorption near-edge structure (XANES) probes electronic structure, including density of states (DOS) and atomic moments.

Purpose of the Study:

  • To elucidate the theoretical underpinnings of XAFS, EXAFS, and XANES.
  • To evaluate the capabilities of the ab initio code FEFF8 for XANES calculations.
  • To identify challenges and necessary improvements for accurate XANES spectral simulations.

Main Methods:

  • Review of established EXAFS theory.

Related Experiment Videos

  • Application of the FEFF8 code for ab initio XANES calculations.
  • Comparison of theoretical XANES spectra with experimental data.

    • Main Results:

    • EXAFS theory is well-established for geometric analysis.
    • FEFF8 code provides semi-quantitative agreement for XANES, enabling DOS interpretation.
    • Fully quantitative XANES calculations remain challenging.

    Conclusions:

    • XAFS simulations are vital for interpreting experimental data.
    • Further theoretical development is needed to accurately model XANES, considering effects like non-spherical potentials and many-body interactions.
    • Accurate XANES calculations will enhance the understanding of electronic properties in materials.