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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2411.08811 |
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| _version_ | 1866929589754789888 |
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| author | Amoyaw, Newman Agegnehu, Abezu Sottile, Francesco Gatti, Matteo Urquiza, M. Laura |
| author_facet | Amoyaw, Newman Agegnehu, Abezu Sottile, Francesco Gatti, Matteo Urquiza, M. Laura |
| contents | This study presents an \textit{ab initio} investigation of the XANES spectra at the aluminum K edge for three compounds: Al$_2$O$_3$, AlF$_3$ and AlCl$_3$, where the Al atoms share the same oxidation state~(III) and are coordinated in an octahedral symmetry. The XANES spectra calculated within the independent-particle approximation reveal significant differences, including shifts in the spectrum onset, variations in the spectral shapes, and the presence of a pre-peak in the case of AlCl$_3$, all in correspondence with the behavior of the PDOS of the absorbing atom in the different materials. The origin of the features stems from the specific band structure of each compound. When electron--hole interactions are taken into account through the solution of the Bethe-Salpeter equation, a series of dark and bright excitons with large binding energies and Frenkel character is obtained. The strong excitonic effects lead to the suppression of the pre-peak in AlCl$_3$ and further accentuate the differences among the three Al K-edge spectra. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_08811 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | K-edge XANES of octahedral aluminum compounds: similarities and differences via the analysis of excitonic properties Amoyaw, Newman Agegnehu, Abezu Sottile, Francesco Gatti, Matteo Urquiza, M. Laura Materials Science This study presents an \textit{ab initio} investigation of the XANES spectra at the aluminum K edge for three compounds: Al$_2$O$_3$, AlF$_3$ and AlCl$_3$, where the Al atoms share the same oxidation state~(III) and are coordinated in an octahedral symmetry. The XANES spectra calculated within the independent-particle approximation reveal significant differences, including shifts in the spectrum onset, variations in the spectral shapes, and the presence of a pre-peak in the case of AlCl$_3$, all in correspondence with the behavior of the PDOS of the absorbing atom in the different materials. The origin of the features stems from the specific band structure of each compound. When electron--hole interactions are taken into account through the solution of the Bethe-Salpeter equation, a series of dark and bright excitons with large binding energies and Frenkel character is obtained. The strong excitonic effects lead to the suppression of the pre-peak in AlCl$_3$ and further accentuate the differences among the three Al K-edge spectra. |
| title | K-edge XANES of octahedral aluminum compounds: similarities and differences via the analysis of excitonic properties |
| topic | Materials Science |
| url | https://arxiv.org/abs/2411.08811 |