Inclusion of Local Structure Effects in theoretical X-Ray Resonant Scattering Amplitudes Using ab initio X-Ray Absorption Spectra Calculations.

Resonant elastic scattering amplitudes Alpha f = f'+ f'' in the vicinity of the absorption edges have been obtained by appliyng a differential Kramers-Kronig transform to theoretical absorption cross-sections calculated by the AB INITIO x-ray absorption code FEFF. By including solid-state effects due to the local environment of a resonant atom, FEFF makes significant improvements to existing calculations of the resonant scattering amplitudes. The resultsare compared to experimental measurements of Bragg peak intensities as a continuous function of energy for Cu metal and YBa2Cu3O6.8 at the Cu K absorption edge, and for UO2 at the U M IV absorption edge.

CROSS J.O.;  REHR J.J.;  SORENSEN L.B.;  BOULDIN C.E.;  GOUDER Thomas;  LANDER Gerard Heath;  BELL M.I.; 

1998-11-18

JRC17238

https://publications.jrc.ec.europa.eu/repository/handle/JRC17238,