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: A narrow-band superconductor
Phys. Rev. Research 7, 043195 – Published 20 November, 2025
DOI: https://doi.org/10.1103/t6hm-q647
Abstract
We investigate the nature of the electrons in the unconventional odd-parity superconductor , focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using density functional theory (DFT) in combination with dynamical mean-field theory (DMFT) calculations. A key aspect of our approach is the material-specific tuning of the double-counting correction parameter, , within the part. This tuning is guided by the energy dependence of photoionization cross sections in valence band photoelectron spectroscopy. The reliability of the parameters is confirmed by the accurate reproduction of the angle-resolved valence-band photoemission spectra and the core-level data. The model reveals that in configurations with –4 contribute to the ground state, with the configuration being most prevalent and an average shell filling close to 2.5. The model further suggests that the electrons form narrow bands and that charge fluctuations due to degeneracy play a role in addition to coherent valence dynamics arising from hybridization with the conduction bath. Additionally, the significance of the states in is discussed.
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References (58)
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