| Author(s): |
A L. Ankudinov; Bruce D. Ravel; J J. Rehr; S D. Conradson; |
| Title: |
Real Space Multiple Scattering Calculation and Interpretation of X-Ray Absorption Near Edge Structure |
| Published: |
January 23, 1998 |
| Abstract: |
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. |
| Citation: |
Physical Review B (Condensed Matter and Materials Physics) |
| Volume: |
58 |
| Issue: |
12 |
| Pages: |
pp. 7565 - 7576 |
| Keywords: |
density of states;full multiple scattering;self consistent field;XAFS;XANES |
| Research Areas: |
Characterization, Ceramics |
