Skip to main content

NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.

Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.

U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

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

Published

Author(s)

A L. Ankudinov, Bruce Ravel, J J. Rehr, S D. Conradson

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

Keywords

density of states, full multiple scattering, self consistent field, XAFS, XANES

Citation

Ankudinov, A. , Ravel, B. , Rehr, J. and Conradson, S. (1998), Real Space Multiple Scattering Calculation and Interpretation of X-Ray Absorption Near Edge Structure, Physical Review B (Condensed Matter and Materials Physics) (Accessed October 16, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact [email protected].

Created January 22, 1998, Updated October 12, 2021
Was this page helpful?