X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866911594139615232 |
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| author | Vinson, John Jach, Terrence Unterumsberger, Rainer Woodcox, Michael A. Beckhoff, Burkhard |
| author_facet | Vinson, John Jach, Terrence Unterumsberger, Rainer Woodcox, Michael A. Beckhoff, Burkhard |
| contents | While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band gaps and band widths as well as errors in band alignment at interfaces. Many-body perturbation theory, in the form of the $GW$ self-energy correction, has been widely used to improve upon these short-comings. Though less well studied, the same $GW$ method is also able to predict the finite quasiparticle lifetime that is seen to cause anomalous broadening in the lowest-lying lines of valence emission spectra. Using near-edge x-ray absorption and emission, we probe the electronic structure of Li$_2$CO$_3$. Our measurements are compared to first-principles calculations, including $GW$ self-energy corrections to the single-particle energies and excitonic effects from the Bethe-Salpeter equation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_13228 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$ Vinson, John Jach, Terrence Unterumsberger, Rainer Woodcox, Michael A. Beckhoff, Burkhard Materials Science While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band gaps and band widths as well as errors in band alignment at interfaces. Many-body perturbation theory, in the form of the $GW$ self-energy correction, has been widely used to improve upon these short-comings. Though less well studied, the same $GW$ method is also able to predict the finite quasiparticle lifetime that is seen to cause anomalous broadening in the lowest-lying lines of valence emission spectra. Using near-edge x-ray absorption and emission, we probe the electronic structure of Li$_2$CO$_3$. Our measurements are compared to first-principles calculations, including $GW$ self-energy corrections to the single-particle energies and excitonic effects from the Bethe-Salpeter equation. |
| title | X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.13228 |