Search
Now showing items 1-4 of 4
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 ...
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
(Elsevier Ltd, 2018)
The ferroelectric distortions in perovskites were a subject of numerous investigations for a long time. However, some controversial results still exist, coming from the analysis of diffraction (X-ray, neutron or electron) ...
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 ...
Inner relaxations in equiatomic single-phase high-entropy cantor alloy
(Elsevier, 2022)
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local ...