Vinson, J.
, Jach, T.
, Unterumsberger, R.
, Woodcox, M.
and Beckhoff, B.
(2026),
X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$, Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0345355, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=961930 (Accessed September 10, 2026)
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X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$
Published
Author(s)
, , Rainer Unterumsberger, , Burkhard Beckhoff
Abstract
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. 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 emission spectra. Using near-edge x-ray absorption and emission, we probe the electronic structure of Li2CO3. Our measurements are compared to first-principles calculations, including GW self-energy corrections to the single-particle energies and describing excitonic effects using the Bethe-Salpeter equation.Citation
Journal of Chemical Physics
Volume
165
Pub Type
Journals
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Created September 8, 2026, Updated September 9, 2026