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Multiple-scattering calculations of x-ray-absorption spectra
Abstract
A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption fine structure and x-ray-absorption near-edge structure, is presented. Efficient calculations in arbitrary systems are carried out by using a curved-wave MS path formalism that ignores negligible paths, and has an energy-dependent self-energy and MS Debye-Waller factors. Embedded-atom background absorption calculations on an absolute energy scale are included. The theory is illustrated for metallic Cu, Cd, and Pt. For these cases the MS expansion is found to converge to within typical experimental accuracy, both to experiment and to full MS theories (e.g., band structure), by using only a few dozen important paths, which are primarily single-scattering, focusing, linear, and triangular.
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Citations
Cited by
Analysis of Soils and Minerals Using X‐ray Absorption Spectroscopy
Kelly, S. D., Hesterberg, D., & Ravel, B. (2008) · SSSA Book Series · doi:10.2136/sssabookser5.5.c14 · Cited by 400
Jalilehvand, F., Spångberg, D., Lindqvist-Reis, P., Hermansson, K., Persson, I., & Sandström, M. (2001) · Journal of the American Chemical Society · doi:10.1021/ja001533a · Cited by 379
Comparison of Antimony Behavior with that of Arsenic under Various Soil Redox Conditions
Mitsunobu, S., Harada, T., & Takahashi, Y. (2006) · Environmental Science & Technology · doi:10.1021/es060694x · Cited by 341
Ternary intermetallic LaCoSi as a catalyst for N2 activation
Gong, Y., Wu, J., Kitano, M., Wang, J., Ye, T.-N., Li, J., Kobayashi, Y., Kishida, K., Abe, H., Niwa, Y., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-017-0022-0 · Cited by 319
Strawn, D. G., & Sparks, D. L. (1999) · Journal of Colloid and Interface Science · doi:10.1006/jcis.1999.6330 · Cited by 283
Metadata
- Authors
- Zabinsky, S. I., Rehr, J. J., Ankudinov, A., Albers, R. C., & Eller, M. J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1995-07-15
- Volume
- 52
- Issue
- 4
- Pages
- 2995-3009
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2023692073
- Cited by
- 2,944
- References
- 0
- FWCI
- 72.24
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zabinsky, S. I., Rehr, J. J., Ankudinov, A., Albers, R. C., & Eller, M. J. (1995). Multiple-scattering calculations of x-ray-absorption spectra. Physical Review B. https://doi.org/10.1103/physrevb.52.2995
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