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.
Many properties of the two-dimensional Hubbard model have been explored for the model parameters appropriate for strongly correlated electronic systems, especially cuprate superconductors.Most of the calculations are done using a well-established dynamical cluster quantum Monte Carlo method.Using this method, we investigate the effect of long-range hoppings on superconductivity with and without the presence of phonons on small clusters.The superconducting transition temperature, T c , is found to generally decrease with a negative next nearest neighbor hopping, t ′ .In the presence of the Holstein phonons, a finite t ′ enhances T c in the under-doped region for the hole-doped system, consistent with band structure calculations and experiment.The validity of the spin-susceptibility-mediated pairing in this model is studied and found to yield symmetries other than d-wave when a finite t ′ is considered.A new numerical algorithm for solving the embedded cluster problems is introduced, and used to calculate the thermodynamic properties of the model on larger clusters, especially those associated with the quantum critical behavior at finite doping.Our results suggest that the quantum critical point (QCP) which separates the Fermi liquid and pseudogap regions, is the second order terminus of the line of first order phase separation transition in the limit when a positive t ′ goes to zero.For small t ′ , the superconducting dome is centered at the QCP, suggesting that charge fluctuations might have a role in the pairing mechanism in this model.I am very thankful to University of Cincinnati for providing me with the opportunity to pursue my education and the support I received during my program.Part of this thesis is a result of my work as a researcher at Louisiana State University.I am also thankful to them for their support.I would like to thank my adviser, Mark Jarrell, who taught me how to be an effective researcher, provided me with the opportunities to interact with other professionals and fully supported me financially for most of the duration of the
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.
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.
Abstract Using the strong-coupling diagram technique, low-temperature spectral properties of the two-dimensional fermionic Hubbard model are considered for strong and moderate Hubbard repulsions U . The electron hopping to the nearest, second and third neighbors is taken into account with hopping constants t , t ′ = − 0.3 t and t ″ = 0.2 t , respectively. The nonzero values of t ′ and t ″ lead to strong asymmetry in magnetic properties with respect to the hole and electron doping—for U = 8 t strong antiferromagnetic correlations are retained up to the electron concentration n ¯ ≈ 1.25 , while they are destroyed completely at n ¯ ≈ 0.87 . When the temperature is decreased to T ≲ 0.1 t , in a wide range of electron concentrations there appear narrow and intensive peaks at the Fermi level (FL) in densities of states. For U ≲ 6 t the peaks are seen even at half-filling, while for larger U they arise as the FL leaves the Mott gap. The peaks are connected with a narrow band emerging at low temperatures. We identify states forming the band with spin-polaron excitations—bound states of correlated electrons and mobile spin excitations. Obtained low-temperature spectral functions are used for interpreting the peak-dip-hump structure observed in the photoemission of Nd 2− x Ce x CuO 4 . In the case of hole doping, the calculated Fermi contour contains arcs near nodal points with pseudogaps near antinodal points, while for electron doping the spectral intensity is suppressed at hot spots, in agreement with experimental observations in cuprate perovskites.
We formulate a path-integral Monte Carlo algorithm for simulating lattice systems consisting of fictitious particles governed by a generalized exchange statistics. This method, initially proposed for continuum systems, introduces a continuous parameter
ξ in the partition function that interpolates between bosonic (
ξ=1) and fermionic (
ξ=−1) statistics. We generalize this approach to discrete lattice models and apply it to the two-dimensional Hubbard model of fictitious particles, including the Bose- and Fermi-Hubbard models as special cases. By combining reweighting and
ξ-extrapolation techniques, we access both half-filled and doped regimes. In particular, we demonstrate that the method remains effective even in strongly correlated, doped systems where the fermion sign problem hinders conventional quantum Monte Carlo approaches. Our results validate the applicability of the fictitious particle framework on lattice models and establish it as a promising tool for sign-problem mitigation in strongly interacting fermionic systems.