Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach

Abstract

The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number of generally accepted approaches to solve this problem, which are widely used in the EXAFS data analysis, they often provide less accurate results when applied to outer coordination shells around the absorbing atom. In this case, the advanced techniques based on the molecular dynamics and reverse Monte Carlo simulations are known to be more appropriate: their strengths and weaknesses are reviewed here.

References in corpus (6)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Theoretical X-Ray Absorption Debye-Waller Factors
• Characterization of Zero-point Vibration in One-Component Crystals
• Advanced approach to the local structure reconstruction and theory validation on the example of the W L${}_3$-edge extended X-ray absorption fine structure of tungsten
• SpecSwap RMC: A novel reverse Monte Carlo approach using a discrete configuration space and pre-computed properties

Cited by in corpus (7)

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• Benchmarking CHGNet Universal Machine Learning Interatomic Potential Against DFT and EXAFS: Case of Layered WS2 and MoS2
• Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS${}_2$ by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
• In situ study of zinc peroxide decomposition to zinc oxide by X-ray absorption spectroscopy and reverse Monte-Carlo simulations
• Revealing the local structure of CuMo${}_{1-x}$W${}_x$O${}_4$ solid solutions by multi-edge X-ray absorption spectroscopy
• Local lattice dynamics of hcp zinc from EXAFS and machine-learning interatomic potentials