Abstract The pseudogap in high-temperature superconducting cuprates is an exotic state of matter, displaying emerging Fermi arcs and a momentum-selective suppression of spectral weight upon cooling. We show how these phenomena are captured in the three-band Emery model by performing dynamical vertex approximation calculations for its normal state. For the hole-doped parent compound, our results demonstrate the formation of a pseudogap due to short-ranged commensurate antiferromagnetic fluctuations. At larger doping values, progressively, incommensurate correlations and a metallic regime appear. Our results are in qualitative agreement with this doping trend in the normal state of cuprates, and hence, represent a step towards the uniform description of their phase diagrams within a single theoretical framework.
We study electronic structure of hole- and electron-doped Mott insulators in the two-dimensional Hubbard model to reach a unified picture for the normal state of cuprate high-
Tc superconductors. By using a cluster extension of the dynamical mean-field theory, we demonstrate that structure of coexisting zeros and poles of the single-particle Green's function holds the key to understand Mott physics in the underdoped region. We show evidence for the emergence of non-Fermi-liquid phase caused by the topological quantum phase transition of Fermi surface by analyzing low-energy charge dynamics. The spectra calculated in a wide range of energy and momentum reproduce various anomalous properties observed in experiments for the high-
Tc cuprates. Our results reveal that the pseudogap in hole-doped cuprates has a
d-wavelike structure only below the Fermi level while it retains non-
d-wave structure with a fully opened gap above the Fermi energy even in the nodal direction due to a zero surface extending over the entire Brillouin zone. In addition to the non-
d-wave pseudogap, the present comprehensive identifications of the spectral asymmetry as to the Fermi energy, the Fermi arc, and the back-bending behavior of the dispersion, waterfall, and low-energy kink, in agreement with the experimental anomalies of the cuprates, do not support that these originate from (the precursors of) symmetry breakings such as the preformed pairing and the
d-density-wave fluctuations, but support that they are direct consequences of the proximity to the Mott insulator. Several possible experiments are further proposed to prove or disprove our zero mechanism.
The
CuO2 sheets common to the superconducting cuprates are believed to be characterized by a charge-transfer gap in their insulating antiferromagnetic state. The three-band Hubbard model with an on-site Cu Coulomb interaction
Ud, which is large compared to the difference in energy \ensuremath{\varepsilon} between the O and Cu sites, provides a basic model for such a system. We have carried out Lanczos and Monte Carlo studies of a
CuO2 lattice described by a three-band Hubbard model. For
Ud large compared with \ensuremath{\varepsilon}, and \ensuremath{\varepsilon} comparable to or larger than the bandwidth of the lower hole band, we find strong antiferromagnetic correlations and evidence for a charge-transfer gap at a filling of one hole per Cu. The antiferromagnetic correlations decrease with either hole or electron doping, and we see that the additional holes go primarily on the O sites, while additional electrons go onto the Cu sites. For large values of the intersite Cu-O Coulomb interaction V, the hole-doped system exhibits a charge-transfer instability. As V is reduced, this is reflected as a peak in the charge-transfer susceptibility near \ensuremath{\varepsilon}+2V\ensuremath{\approxeq}
Ud, which we find is washed out by the strong Cu-O hybridization at realistic values of V. Attractive pairing interactions are found in both the d-wave and extended
s∗-wave channels near the antiferromagnetic boundary.
High-temperature superconductivity emerges upon doping a state of matter that is insulating because of interactions. A widely studied model considers one orbital per
CuO2 unit cell on a square lattice with a strong intraorbital repulsion that leads to a so-called Mott-Hubbard insulator. Here we solve a model that takes into account, within each unit cell, two oxygen orbitals where there is no electron-electron repulsion and a copper orbital with strong electron-electron repulsion. The insulating phase is a so-called charge-transfer insulator, not a Mott-Hubbard insulator. Using cluster dynamical mean-field theory with continuous-time quantum Monte Carlo as an impurity solver and 12 atoms per cluster, we report the normal and superconducting phase diagram of this model as a function of doping, interaction strength, and temperature. As expected, the three-orbital model is consistent with the experimental observation that doped holes are located predominantly on oxygens, a result that goes beyond the one-orbital model. Nevertheless, the phase boundary between pseudogap and correlated metal, the Widom line, and the origin of the pairing energy (kinetic vs potential) are similar to the one-orbital model, demonstrating that these are emergent phenomena characteristic of doped Mott insulators, independently of many microscopic details. Broader implications are discussed.
Abstract The spectral properties of the doped t – t ’ Hubbard model, using parameters typical for high-temperature cuprate superconductors, and the mechanism of d-wave pairing remain among the longstanding problems of many-body fermionic materials. We used a strong-coupling Green’s function expansion around a correlated reference system, namely a particle-hole-symmetric undoped Hubbard lattice with
t′=0 t ′ = 0 , which can be treated numerically exactly using sign-problem-free lattice Quantum Monte Carlo calculations. This reference system exhibits a large antiferromagnetic Mott-Hubbard-Slater gap in the electronic spectrum. We investigate how the Mott-like spectrum is reconstructed under finite doping and nonzero
t′ t ′ using a dual-fermion-inspired perturbation expansion. For a large next-nearest-neighbor hopping
t′=−0.3t t ′ = − 0.3 t , characteristic of cuprate families with T c around 100 K, the electronic spectral function reveals a strongly renormalized flat-band feature with a pseudogap near the antinodal point. The superconducting response of this system to a small
dx2−y2 d x 2 − y 2 -like external field shows a pseudogap at the antinodal point in the normal part of the Nambu Green’s function, associated with “bad-fermion” behavior in the normal phase. At the same time, the anomalous Green’s function exhibits a d-wave-like structure with zero response at the nodal point of the Brillouin zone.
An exact diagonalization technique on small lattices is used to calculate the single-particle spectral function A(k,\ensuremath{\omega}) for one- and three-band Hubbard models at various parameter values and doping rates, thereby examining the low-energy electronic structure (or in-gap state) of the doped
CuO2 plane in high-
Tc superconducting cuprates. It is illustrated that, by carrier doping, the dispersive state of the charge excitation gap at half filling undergoes a strongly momentum-dependent spectral-weight transfer, and evolves into the new state with a free-electron-like dispersion that forms the in-gap state characteristic of a large Fermi surface consistent with Luttinger's sum rule. The quasiparticlelike band narrowing observed is shown to depend sensitively on the parameter values and doping rate.