Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
View/ Open
Author
Kuzmin, Alexei
Timoshenko, Janis
Kalinko, Aleksandr
Jonane, Inga
Anspoks, Andris
Date
2020Metadata
Show full item recordAbstract
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.