Structure determination using EXAFS in real space: Ge

The Fourier transform phi (r), of the ESAFS is expressed as the convolution of a structure factor and a scattering factor, xi (r). The authors show that the xi are long range and sharply oscillatory, so that the interference of neighbouring shells can substantially hinder the determination of structural information from phi . A procedure to localize the xi without significant loss of spatial resolution is recommended. This reduces the interference and enables the extraction of the scattering signal of a single shell of atoms. The local environment of the excited core then follows directly from a simulation of the complete phi . This analysis is illustrated with crystalline Ge.