Theory of the extended x-ray absorption fine structure

Abstract

The extended x-ray absorption fine structure is a consequence of the modification of the photoelectron final state due to scattering by the surrounding atoms. We present a theory of the absorption fine structure starting from theoretically obtained electron-atom scattering phase shifts. The electron scattering is treated using a spherical wave expansion which takes into account the finite size of the atoms. Multiple-scattering effects are included by classifying multiple-scattering paths by their total path lengths. Their effects are quite large but appear to make quantitative but not qualitative changes on the single-scattering contribution. The exceptional case is the fourth shell in fcc or bcc structure, where it is shadowed by the first-shell atom and is profoundly affected by forward scattering due to the first shell. This may account for the anomaly observed experimentally at the fourth-shell radius in metals. A detailed numerical calculation is carried out for copper and is shown to agree quite well with experiment.