L-edge XANES of 3d-transition metals

Abstract

Using the new self-consistent, full multiple scattering FEFF8x code we calculate the XANES of the L2,3 edges of Cu, Co, Ni, and other 3d-transition metals, ignoring many body effects other than extrinsic losses. To test the final state rule, we calculate the density of states and XANES with and without core hole. Remarkably, better agreement with experimental data is obtained when the calculations are done without a core hole. We observe a strong reduction of the calculated L edge white line strength when a full core hole is included. The difference in XANES of K edge spectra with and without core hole is much less pronounced.