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Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
(Elsevier Ltd, 2020)
Cubic copper nitride (Cu3N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the ...
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
(Elsevier Ltd., 2020)
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 ...
Recent progress in high-pressure X-ray absorption spectroscopy studies at the ODE beamline
(Taylor and Francis Ltd., 2020)
High pressure energy-dispersive X-ray absorption spectroscopy is a valuable structural technique, especially, when combined with a nano-polycrystalline diamond anvil cell. Here we present recent results obtained using the ...