- Letter
Correlated electronic structure of
Phys. Rev. B 108, L201122 – Published 30 November, 2023
DOI: https://doi.org/10.1103/PhysRevB.108.L201122
Abstract
Recently, above-room-temperature superconductivity was reported in the Cu-doped lead apatite , dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4 filled bands of predominantly character and two filled bands. This model is further downfolded to a two-band model. Using ab initio derived interaction parameters, we perform dynamical mean-field theory calculations to determine the correlated electronic structure in the normal state. These calculations yield a Mott insulator at and a strongly correlated non-Fermi-liquid metal upon doping. The very large interaction versus bandwidth ratio and the local moment paramagnetic behavior in the relevant filling regime are hard to reconcile with diamagnetism and high-temperature superconductivity. Our calculations suggest that this behavior comes from a component with a different stoichiometry.
Physics Subject Headings (PhySH)
- Meissner effect
- Superconducting gap
- Superconducting phase transition
- High-temperature superconductors
- Mott insulators
- Strongly correlated systems
- DC susceptibility measurements
- Density functional calculations
- Dynamical mean field theory
- Electron-correlation calculations
- Hubbard model
- Random phase approximation