Including atomic vibrations in XANES calculations: polarization-dependent damping of the fine structure at the Cu K edge of (creat)$_{2}$CuCl$_{4}$

2016

Atomic vibrations are usually not taken into account when analyzing x-ray absorption near edge structure (XANES) spectra. One of the reasons is that including the vibrations in a formally exact way is quite complicated while the effect of vibrations is supposed to be small in the XANES region. By analyzing polarized Cu K edge x-ray absorption spectra of creatinium tetrachlorocuprate [(creat)$_{2}$CuCl$_{4}$], we demonstrate that a technically simple method, consisting in calculating the XANES via the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations of interatomic distances, may substantially help in understanding XANES of some l…