Real Space Multiple Scattering Calculation and Interpretation of X-Ray Absorption Near Edge Structure
A L. Ankudinov, Bruce Ravel, J J. Rehr, S D. Conradson
A self-consistent, real space multiple-scattering (RSMS) approach for calculations of x-ray absorption near edge structure (XANES) is presented and implemented in an ab initio code applicable to arbitrary aperiodic or periodic systems. This approach yields a quantitative interpretation of XANES based on simultaneous, self-consistent field (SCF) calculations of local electronic structure and x-ray absorption spectra, which include full multiple scattering from atoms within a small cluster and the contributions of high order MS from scatterers outside that cluster. In addition the code includes a SCF estimate of the Fermi energy and an account of orbital occupance and charge transfer. We also present a qualitative, scattering-theoretic interpretation of XANES. Sample applications are presented for cubic BN, UF[d6], Pu hydrates, and distorted PbTiO[d3]. Limitations and various extensions are also discussed. PACS numbers: 71.10+x 79.60.-1 78.79.Dm.
Physical Review B (Condensed Matter and Materials Physics)
density of states, full multiple scattering, self consistent field, XAFS, XANES
, Ravel, B.
, Rehr, J.
and Conradson, S.
Real Space Multiple Scattering Calculation and Interpretation of X-Ray Absorption Near Edge Structure, Physical Review B (Condensed Matter and Materials Physics)
(Accessed November 30, 2023)