Correlated electronic structure of Pb${}_{10-x}$Cu${}_x$(PO4)${}_6$O

Abstract

Recently, above-room temperature superconductivity was reported in the Cu doped lead apatite Pb${}_{10-x}$Cu${}_x$(PO4)${}_6$O, 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 Cu $d_{xz}$ and $d_{yz}$ character and two filled O $p_x$ and $p_y$ bands. This model is further downfolded to a two-band Cu-$d_{xz/yz}$ model. Using {\it 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 $x=1$ and a strongly correlated non-Fermi liquid metal upon doping. The very large interaction versus bandwidth ratio $U/W\approx 30$-$50$ and the local moment paramagnetic behavior in the relevant filling regime are hard to reconcile with diamagnetism and high-temperature superconductivity. Hence, our calculations suggest that this behavior should come from a component with a different stoichiometry.

References in corpus (12)

• Continuous-time Monte Carlo methods for quantum impurity models
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Multitier self-consistent $GW$+EDMFT
• First-principles study on the electronic structure of Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O ($x$=0, 1)
• Dynamical screening in La2CuO4
• A spin-freezing perspective on cuprates
• Electronic structure of the putative room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O
• Ferromagnetic half levitation of LK-99-like synthetic samples
• Synthesis of possible room temperature superconductor LK-99:Pb${}_9$Cu(PO${}_4$)${}_6$O
• Semiconducting transport in Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O sintered from Pb${}_2$SO${}_5$ and Cu${}_3$P
• Unconventional Pairing from Local Orbital Fluctuations in Strongly Correlated A${}_3$C${}_{60}$

Cited by in corpus (2)

• On the dynamical stability of copper-doped lead apatite
• Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99)