No superconductivity in Pb${}_9$Cu${}_1$(PO${}_4$)${}_6$O found in orbital and spin fluctuation exchange calculations

Abstract

Finding a material that turns superconducting under ambient conditions has been the goal of over a century of research, and recently Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O aka LK-99 has been put forward as a possible contestant. In this work, we study the possibility of electronically driven superconductivity in LK-99 also allowing for electron or hole doping. We use an $\text{ab initio}$ derived two-band model of the Cu $e_g$ orbitals for which we determine interaction values from the constrained random phase approximation (cRPA). For this two-band model we perform calculations in the fluctuation exchange (FLEX) approach to assess the strength of orbital and spin fluctuations. We scan over a broad range of parameters and enforce no magnetic or orbital symmetry breaking. Even under optimized conditions for superconductivity, spin and orbital fluctuations turn out to be too weak for superconductivity anywhere near to room-temperature. We contrast this finding to non-self-consistent RPA, where it is possible to induce spin-singlet $d$-wave superconductivity at $T_{\mathrm{c}}\ge 300$ K if the system is put close enough to a magnetic instability.

arXiv comment14 pages, 3 figures; revised submission to SciPost Physics

References in corpus (48)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• A Common Thread: the pairing interaction for the unconventional superconductors
• LDA energy bands, low-energy Hamiltonians, t', t'', t_{perp}(k), and J_{perp}
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Mott Transition from a Spin Liquid to a Fermi Liquid in the Spin-Frustrated Organic Conductor kappa-(ET)2Cu2(CN)3
• Similarities between organic and cuprate superconductors
• Screened Coulomb interaction in the maximally localized Wannier basis
• Pairing due to Spin Fluctuations in Layered Organic Superconductors
• Strong-coupling theory of superconductivity in a degenerate Hubbard model
• Phase Diagram of Superconductivity on the Anisotropic Triangular Lattice Hubbard Model
• Compressing Green's function using intermediate representation between imaginary-time and real-frequency domains
• Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe2
• Pairing symmetry in a two-orbital Hubbard model on a square lattice
• Sparse sampling approach to efficient ab initio calculations at finite temperature
• Ferromagnetic fluctuation and possible triplet superconductivity in Na_xCoO_2*yH_2O: Fluctuation-exchange study of multi-orbital Hubbard model
• The First Room-Temperature Ambient-Pressure Superconductor
• d- and p-wave superconductivity mediated by spin fluctuations in two- and three-dimensional single-band repulsive Hubbard model
• sparse-ir: optimal compression and sparse sampling of many-body propagators
• First-principles study on the electronic structure of Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O ($x$=0, 1)
• Superconductor Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O showing levitation at room temperature and atmospheric pressure and mechanism
• irbasis: Open-source database and software for intermediate-representation basis functions of imaginary-time Green's function
• Spin-triplet superconductivity in repulsive Hubbard models with disconnected Fermi surfaces: a case study on triangular and honeycomb lattices
• Electronic structure of the putative room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O
• Ferromagnetic half levitation of LK-99-like synthetic samples
• Single crystal synthesis, structure, and magnetism of Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O
• Superionic phase transition of copper(I) sulfide and its implication for purported superconductivity of LK-99
• Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function
• Synthesis of possible room temperature superconductor LK-99:Pb${}_9$Cu(PO${}_4$)${}_6$O
• A phase diagram for light-induced superconductivity in $\kappa$-(ET)${}_2$-X
• Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite
• Superconductivity at 3.7 K in Ternary Silicide Li2IrSi3
• Efficient fluctuation exchange approach to low-temperature spin fluctuations and superconductivity: from the Hubbard model to Na${}_x$CoO${}_2\cdot y$H${}_2$O
• Semiconducting transport in Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O sintered from Pb${}_2$SO${}_5$ and Cu${}_3$P
• Important Roles of Te 5p and Ir 5d Spin-orbit Interactions on the Multi-band Electronic Structure of Triangular Lattice Superconductor Ir1-xPtxTe2
• Successful growth and room temperature ambient-pressure magnetic levitation of LK-99
• Superconductivity in Organic Compounds with Pseudo-Triangular Lattice
• Superconductivity in repulsive electron systems having three-dimensional disconnected Fermi surfaces
• Pb-apatite framework as a generator of novel flat-band CuO based physics
• Symmetry breaking induced insulating electronic state in Pb${}_9$Cu(PO${}_4$)${}_6$O
• Pb${}_9$Cu(PO4)${}_6$(OH)${}_2$: Phonon bands, Localized Flat Band Magnetism, Models, and Chemical Analysis
• Observation of abnormal resistance-temperature behavior along with diamagnetic transition in Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O-based composite
• Doping fingerprints of spin and lattice fluctuations in moiré superlattice systems
• Superconductivity induced by inter-band nesting in the three-dimensional honeycomb lattice
• S-wave pairing in a two-orbital t-J model on triangular lattice: possible application to Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O
• Structural, electronic, magnetic properties of Cu-doped lead-apatite Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O
• Minimal model for the flat bands in copper-substituted lead phosphate apatite: Strong diamagnetism from multi-orbital physics
• Magnetic Properties and Spin-orbit Coupling induced Semiconductivity in LK-99

Cited by in corpus (6)

• Quenched pair breaking by interlayer correlations as a key to superconductivity in La${}_3$Ni${}_2$O${}_7$
• On the dynamical stability of copper-doped lead apatite
• Electronic correlations in promising room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O: a DFT+DMFT study
• Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99)
• Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level
• Failure of the Baym-Kadanoff construction to match consistently quantum dynamics with thermodynamic critical behavior