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X-ray absorption near-edge structure calculations beyond the muffin-tin approximation
Abstract
A new scheme for calculating the x-ray absorption near edge structure (XANES) based on the finite-difference method is proposed. It allows completely free potential shape and, in particular, is not constrained to the muffin-tin approximation. In our approach, the calculation of the final states is performed in real space. The Schr\"odinger equation is solved in a discrete form on the node points of a three-dimensional grid. The unknowns are the values of the wave functions at the grid points. The validity of the method is shown on two different systems the metallic copper and the carbon monoxide molecule; then, the differences resulting from muffin-tin and non-muffin-tin calculations are shown on different typical molecules.
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Cites
Full-potential, linearized augmented plane wave programs for crystalline systems
Blaha, P., Schwarz, K., Sorantin, P., & Trickey, S. B. (1990) · Computer Physics Communications · doi:10.1016/0010-4655(90)90187-6 · Cited by 3,592
Cited by
Fei, H., Dong, J., Feng, Y., Allen, C. S., Wan, C., Volosskiy, B., Li, M., Zhao, Z., Wang, Y., Sun, H., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-017-0008-y · Cited by 1,973
Zhang, C., Sha, J., Fei, H., Liu, M., Yazdi, S., Zhang, J., Zhong, Q., Zou, X., Zhao, N., Yu, H., et al. (2017) · ACS Nano · doi:10.1021/acsnano.7b02148 · Cited by 545
Zhang, H., Yu, L., Chen, T., Zhou, W., & Lou, X. W. (. (2018) · Advanced Functional Materials · doi:10.1002/adfm.201807086 · Cited by 395
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
Zhang, T., Jin, J., Chen, J., Fang, Y., Han, X., Chen, J., Li, Y., Wang, Y., Liu, J., & Wang, L. (2022) · Nature Communications · doi:10.1038/s41467-022-34619-5 · Cited by 296
Metadata
- Authors
- Joly, Y.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-03-13
- Volume
- 63
- Issue
- 12
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1992086733
- Cited by
- 918
- References
- 1
- FWCI
- 17.29
- Type
- journal article
- Language
- en
- Open access
- closed
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- Joly, Y. (2001). X-ray absorption near-edge structure calculations beyond the muffin-tin approximation. Physical Review B. https://doi.org/10.1103/physrevb.63.125120
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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