MultiChannel Multiple Scattering Theory for XAFS. Application to L2,3 Edges of Ca

We present a multichannel extension of the multiple scattering method for x-ray absorption fine structure (XAFS) spectroscopy that allows to take account of atomic multiplet-like electron correlation effects in condensed systems, on the basis of ab initio electron structure calculations. The formalism is outlined and an application to near-edge XAFS at the L2,3 edges of Ca metal is presented. In this system, the experimentally observed branching ratio deviates strongly from that obtained from the standard (one-electron) approach to XAFS. This is due to that fact that one-electron theory neglects the multiplet coupling between the photo-electron and the 2p core-hole. Within the multi-channel…