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Theoretical Calculation of Finite‐Temperature X‐Ray Absorption Fine Structure: Application to Sodium K‐Edge in NaCl
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Theoretical Calculation of Finite‐Temperature X‐Ray Absorption Fine Structure: Application to Sodium K‐Edge in NaCl
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Journal Article
Theoretical Calculation of Finite‐Temperature X‐Ray Absorption Fine Structure: Application to Sodium K‐Edge in NaCl
2026
Overview
This study presents a comprehensive computational framework for reproducing the full X‐ray absorption fine structure (XAFS) through quantum‐chemical simulations. The near‐edge region is accurately captured using an efficient implementation of time‐dependent density‐functional perturbation theory applied to core excitations, while ab initio molecular dynamics provides essential sampling of core‐excitation energies and interatomic distance distributions for interpreting extended X‐ray absorption fine structure (EXAFS) features. Owing to the efficiency of the approach, the total spectrum can be decomposed into contributions from bulk, defective, and surface environments, which commonly coexist in experimental systems. The methodology is demonstrated for sodium at the Na K‐edge in NaCl, where the predicted spectra show good agreement with experimental measurements on thin‐film samples. This strategy offers a practical route to generating chemically specific XAFS cross‐section data for elements and species that remain challenging to characterize experimentally, thereby enabling deeper insights into materials of technological importance. A computational framework is presented for reproducing the full X‐ray absorption fine structure (XAFS) through quantum‐chemical simulations. The near‐edge region is captured using time‐dependent density‐functional perturbation theory applied to core excitations, while ab initio molecular dynamics provides sampling of core‐excitation energies and interatomic distance distributions for interpreting extended X‐ray absorption fine structure (EXAFS) features.
Publisher
John Wiley & Sons, Inc,Wiley-VCH
