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September 15, 1998Physical review. B, Condensed matter

Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure

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Authors

AAA. L. AnkudinovBRBruce RavelJRJ. J. Rehr

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Overview

Computational study demonstrates real-space multiple-scattering modeling of x-ray absorption near-edge spectra across diverse material structures, highlighting accurate electronic structure analysis.

Key Points

  • To develop and implement a self-consistent real-space multiple-scattering framework for ab initio calculation and quantitative interpretation of x-ray-absorption near-edge structure in arbitrary periodic or aperiodic systems.
  • Implemented an ab initio computational framework combining self-consistent-field calculations of local electronic structure with full multiple scattering within a local cluster and higher-order scattering outside it.
  • Calculated self-consistent estimates of Fermi energy, orbital occupancy, and charge transfer across arbitrary crystal and molecular configurations.
  • Applied the method to representative material systems including cubic boron nitride, uranium hexafluoride, plutonium hydrates, and distorted lead titanate.
  • Enabled simultaneous self-consistent determination of local electronic properties and full multiple-scattering contributions to x-ray absorption spectra.
  • Demonstrated accurate qualitative and quantitative spectral interpretations across diverse bonding environments, from molecular actinide complexes to distorted solid oxides.

Cite This Study

Ankudinov et al. (1998) studied this question.

synapsesocial.com/papers/69d9a2df1ad561c673684d17https://doi.org/10.1103/physrevb.58.7565
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