Numéro
J. Phys. IV France
Volume 7, Numéro C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
Page(s) C2-229 - C2-230
DOI https://doi.org/10.1051/jp4/1997175
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure

J. Phys. IV France 7 (1997) C2-229-C2-230

DOI: 10.1051/jp4/1997175

Full Multiple Scattering XANES Calculations

B. Ravel and J.J. Rehr

Department of Physics, Box 351560, University of Washington, Seattle, WA 98195, USA


Abstract
Ab initio calculations of X-ray absorption near-edge structure (XANES) are carried out by inverting the full multiple-scattering (MS) matrix. Our approach uses the exact Rehr-Albers [1] separable representation of the free propagator G0 together with atomic scattering t-matrices and dipole cross sections from FEFF6[2]. With this technique, XANES spectra can be calculated in reasonable cpu time on large clusters yielding good agreement with XANES of sample compounds. We also discuss extending the technique to computing local densities of states, Fermi energies, and charge transfer within clusters.



© EDP Sciences 1997