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|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)|
|Pages:||pp. 7565 - 7576|
|Keywords:||density of states,full multiple scattering,self consistent field,XAFS,XANES|
|Research Areas:||Ceramics, Characterization|