Abstract How a Mott insulator develops into a weakly coupled metal upon doping is a central question to understanding various emergent correlated phenomena. To analyze this evolution and its connection to the high-Tc cuprates, we study the single-particle spectrum for the doped Hubbard model using cluster perturbation theory on superclusters. Starting from extremely low doping, we identify a heavily renormalized quasiparticle dispersion that immediately develops across the Fermi level, and a weakening polaronic side band at higher binding energy. The quasiparticle spectral weight roughly grows at twice the rate of doping in the low doping regime, but this rate is halved at optimal doping. In the heavily doped regime, we find both strong electron-hole asymmetry and a persistent presence of Mott spectral features. Finally, we discuss the applicability of the single-band Hubbard model to describe the evolution of nodal spectra measured by angle-resolved photoemission spectroscopy (ARPES) on the single-layer cuprate La2−xSrxCuO4 (0 ≤ x ≤ 0.15). This work benchmarks the predictive power of the Hubbard model for electronic properties of high-Tc cuprates.
Unraveling the nature of the doping-induced transition between a Mott insulator and a weakly correlated metal is crucial to understanding novel emergent phases in strongly correlated materials. For this purpose, we study the evolution of spectral properties upon doping Mott insulating states by utilizing the cluster perturbation theory on the Hubbard and
t−−J-like models. Specifically, a quasifree dispersion crossing the Fermi level develops with small doping, and it eventually evolves into the most dominant feature at high doping levels. Although this dispersion is related to the free-electron hopping, our study shows that this spectral feature is, in fact, influenced inherently by both electron-electron correlation and spin-exchange interaction: the correlation destroys coherence, while the coupling between spin and mobile charge restores it in the photoemission spectrum. Due to the persistent impact of correlations and spin physics, the onset of gaps or the high-energy anomaly in the spectral functions can be expected in doped Mott insulators.
Quantum Monte Carlo (QMC) and maximum-entropy techniques are used to study the spectral function $A(\mathbf{p},\ensuremath{\omega})$ of the one-band Hubbard model with strong coupling including a next-nearest-neighbor electronic hopping with amplitude ${t}^{\ensuremath{'}}/t=\ensuremath{-}0.35$. These values of parameters are chosen to improve the comparison of the Hubbard model with angle-resolved photoemission (ARPES) data for
Sr2CuO2Cl2. A narrow quasiparticle (qp) band is observed in the QMC analysis at the temperature of the simulation
T=t/3, both at and away from half-filling. Such a narrow band produces a large accumulation of weight in the density of states at the top of the valence band. As the electronic density
〈n〉 decreases further away from half-filling, the chemical potential travels through this energy window with a large number of states, and by $〈n〉\ensuremath{\sim}0.70$ it has crossed it entirely. The region near momentum $(0,\ensuremath{\pi})$ and $(\ensuremath{\pi},0)$ in the spectral function is more sensitive to doping than momenta along the diagonal from
(0,0) to $(\ensuremath{\pi},\ensuremath{\pi})$. The evolution with hole density of the quasiparticle dispersion contains some of the features observed in recent ARPES data in the underdoped regime. For sufficiently large hole densities the ``flat'' bands at $(\ensuremath{\pi},0)$ cross the Fermi energy, a prediction that could be tested with ARPES techniques applied to overdoped cuprates. The population of the qp band introduces a hidden density in the system which produces interesting consequences when the quasiparticles are assumed to interact through antiferromagnetic fluctuations and studied with the BCS gap-equation formalism. In particular, a region of extended
s-wave character is found to compete with the
d wave in the overdoped regime, i.e., when the chemical potential has almost entirely crossed the qp band as
〈n〉 is reduced. The present study also shows that previous ``real-space'' pairing theories for the cuprates, such as the antiferromagnetic Van Hove scenario, originally constructed based on information gathered at half-filling, do not change their predictions if hole dispersions resembling noninteracting electrons with renormalized parameters are used.
In this paper we investigate the zero-temperature doping-driven evolution of a superconductor toward the Mott insulator in a two-dimensional electron model, relevant for high-temperature superconductivity. To this purpose we use a cluster extension of dynamical mean-field theory. Our results show that a standard
d-wave superconductor, realized at high doping, is driven into the Mott insulator via an intermediate superconducting state displaying unconventional physical properties. By restoring the translational invariance of the lattice, we give an interpretation of these findings in momentum space. In particular, we show that at a finite doping a strong momentum-space differentiation takes place: non-Fermi liquid and insulatinglike (pseudogap) characters rise in some regions (antinodes), while Fermi liquid quasiparticles survive in other regions (nodes) of momentum space. We describe the consequence of these happenings on the spectral properties, stressing in particular the behavior of the superconducting gap, which reveals two distinct nodal and antinodal energy scales as a function of doping, detected in photoemission and Raman spectroscopy experiments. We study and compare with experimental results the doping-dependent behavior of other physical quantities, such as for instance, the nodal quasiparticle velocity (extracted in angle-resolved photoemission) and the low-energy slopes of the local density of states and of the Raman scattering response. We then propose a description of the evolution of the electronic structure while approaching the Mott transition. We show that, within our formalism, a strong asymmetry naturally arises in the local density of states, measured in scanning tunneling spectroscopy. We investigate in detail the doping evolution of the electronic bands, focusing on the kinklike quasiparticle dispersion observed with angle-resolved photoemission in specific cuts of the momentum-energy space. We finally show the consequences of the properties presented above in the doping dependence of the Hall resistivity, measured in magnetotransport experiments.
We compute high-resolution angle-resolved photoemission spectroscopy of the Hubbard model using the unbiased determinant quantum Monte Carlo algorithm, revealing an asymmetry between electron and hole doping. Electron doping exhibits more coherent quasiparticles and stronger antiferromagnetic correlations compared to hole doping. At low doping, a nodal-antinodal dichotomy on the Fermi surface is observed, similar to cuprate experiments. The dichotomy reflects the momentum dependence of the Mott gap, as manifested in both the spectral function and the self-energy. For hole doping, we observe a transition towards the pseudogap, without signature of pocket formation. The simulated nuclear magnetic resonance pseudogap temperatures do not necessarily agree with the temperature determined by spectroscopy. These findings collectively suggest the pseudogap is a smooth crossover driven by strong correlations.
The internal structure of doped holes in the Mott insulator may provide important insight into the physics of doped cuprates. Its observability via a single-particle probe by scanning tunneling spectroscopy (STS) and angle-resolved photoemission spectroscopy (ARPES) is explored in this paper. Specifically, we study the single-particle spectral function based on a two-hole variational ground-state wave function [J.-Y. Zhao et al., Phys. Rev. X 12, 011062 (2022)] in the $t\text{\ensuremath{-}}J$ model. The latter as a strongly correlated state possesses a dichotomy of
d-wave Cooper pairing and
s-wave ``twisted'' hole pairing. This pairing structure will give rise to two branches of local spectral function at finite energies. The low-lying one corresponds to a nodal-like quasiparticle excitation and the higher branch is associated with the pair breaking of ``twisted'' quasiparticles, with the threshold energy resembling a pseudogap, which is consistent with the recent STS observation. It can be further extended into energy spectra in momentum space measurable by ARPES, where the low-energy dispersion is also shown to agree well with the quantum Monte Carlo numerical result for a single hole. It implies that the dominant pairing force arises from the twisted holes showing up in the high-energy branch. The effect of the next-nearest-neighbor hopping integral ${t}^{\ensuremath{'}}$ is also examined, which shows an interesting distinction between ${t}^{\ensuremath{'}}/t>0$ and ${t}^{\ensuremath{'}}/t\ensuremath{\le}0$ with a dramatic shift of the low-lying excitation from the nodal region to the antinodal region, but with the high-energy branch remaining insensitive to ${t}^{\ensuremath{'}}$. Finally, a possible ``orthogonality catastrophe'' effect, namely, a ``dark matter'' component in the strongly correlated wave function that cannot be directly detected by the single-electron spectroscopy, is briefly discussed.
We present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI regime at large Hubbard interaction
U and small relative e-ph coupling strength $\ensuremath{\lambda}$ is quickly suppressed upon doping, by drawing spectral weight from the upper Hubbard band and shifting the lower Hubbard band towards the Fermi level, leading to a metallic state with emergent quasiparticles at the Fermi level. On the other hand, the PI regime at large $\ensuremath{\lambda}$ and small
U persists out to relatively high doping levels. We study the evolution of the
d-wave superconducting susceptibility with doping, and find that it increases with lowering temperature in a regime of intermediate values of
U and $\ensuremath{\lambda}$.