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Publication Citation: Real Space Multiple Scattering Calculation and Interpretation of X-Ray Absorption Near Edge Structure

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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)
Volume: 58
Issue: 12
Pages: pp. 7565 - 7576
Keywords: density of states;full multiple scattering;self consistent field;XAFS;XANES
Research Areas: Characterization, Ceramics