6533b831fe1ef96bd12982e6

RESEARCH PRODUCT

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

P. KrgerP. KrgerC. R. Natoli

subject

PhysicsElectronic correlationScatteringBranching fractionAb initioElectronAtomic physicsCondensed Matter PhysicsSpectroscopyMultipletMathematical PhysicsAtomic and Molecular Physics and OpticsX-ray absorption fine structure

description

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 method, this correlation effect can easily be taken into account and the calculated spectrum agrees well with experiment.

yearjournalcountryeditionlanguage
2005-01-01Physica Scripta
https://doi.org/10.1238/physica.topical.115a00146