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arXiv:2203.09657 · Physical review. B./Physical review. B

One- and two-particle properties of the weakly interacting two-dimensional Hubbard model in proximity to the van Hove singularity

B. D. E. McNiven, Hanna Terletska, G. T. Andrews, J. P. F. LeBlanc

Published Jul 25, 2022• 11 citations
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Abstract

We study the weak-coupling limit of the $t\ensuremath{-}{t}^{\ensuremath{'}}\ensuremath{-}U$ Hubbard model on a two-dimensional square lattice using a direct perturbative approach. Aided by symbolic computational tools, we compute the longitudinal density-density correlation functions in the ${\ensuremath{\chi}}_{\ensuremath{\uparrow}\ensuremath{\uparrow}}$ and ${\ensuremath{\chi}}_{\ensuremath{\uparrow}\ensuremath{\downarrow}}$ basis from which we can obtain the dynamical spin and charge susceptibilities at arbitrary doping and temperature. We find that for nonzero ${t}^{\ensuremath{'}}$, the zero-frequency commensurate $\mathbf{q}=(\ensuremath{\pi},\ensuremath{\pi})$ spin and charge excitations are each strongest at different densities and we observe a clear behavioral change that appears tied to the van Hove singularity of the noninteracting dispersion upon which the perturbative expansion is built. We find a strongly reduced compressibility in the vicinity of the van Hove singularity as well as a behavioral change in the double occupancy. For finite ${t}^{\ensuremath{'}}$, the observed van Hove singularity occurs away from half filling, leading us to conclude that this reduction in compressibility is distinct from the Mott insulating physics that one expects in the strong-coupling regime. We compute the full dynamical spin and charge excitations and observe distinct structure for electron- and hole-doped scenarios, in agreement with experiments on cuprate materials. Finally, we observe a peculiar splitting in spin and charge excitations in the vicinity of the van Hove singularity, the origin of which is traced to a splitting near the bottom of the band.

DOI
10.1103/physrevb.106.035145

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We study the weak-coupling limit of the t\ensuremath−t\ensuremath′\ensuremath−Ut\ensuremath{-}{t}^{\ensuremath{'}}\ensuremath{-}Ut\ensuremath−t\ensuremath′\ensuremath−U Hubbard model on a two-dimensional square lattice using a direct perturbative approach. Aided by symbolic computational tools, we compute the longitudinal density-density correlation functions in the \ensuremathχ\ensuremath↑\ensuremath↑{\ensuremath{\chi}}_{\ensuremath{\uparrow}\ensuremath{\uparrow}}\ensuremathχ\ensuremath↑\ensuremath↑​ and \ensuremathχ\ensuremath↑\ensuremath↓{\ensuremath{\chi}}_{\ensuremath{\uparrow}\ensuremath{\downarrow}}\ensuremathχ\ensuremath↑\ensuremath↓​ basis from which we can obtain the dynamical spin and charge susceptibilities at arbitrary doping and temperature. We find that for nonzero t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′, the zero-frequency commensurate q=(\ensuremathπ,\ensuremathπ)\mathbf{q}=(\ensuremath{\pi},\ensuremath{\pi})q=(\ensuremathπ,\ensuremathπ) spin and charge excitations are each strongest at different densities and we observe a clear behavioral change that appears tied to the van Hove singularity of the noninteracting dispersion upon which the perturbative expansion is built. We find a strongly reduced compressibility in the vicinity of the van Hove singularity as well as a behavioral change in the double occupancy. For finite t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′, the observed van Hove singularity occurs away from half filling, leading us to conclude that this reduction in compressibility is distinct from the Mott insulating physics that one expects in the strong-coupling regime. We compute the full dynamical spin and charge excitations and observe distinct structure for electron- and hole-doped scenarios, in agreement with experiments on cuprate materials. Finally, we observe a peculiar splitting in spin and charge excitations in the vicinity of the van Hove singularity, the origin of which is traced to a splitting near the bottom of the band.
We investigate the spin and charge susceptibilities of the two-dimensional Hubbard model based upon the perturbative calculation in the strength of correlation U. For U comparable to a bare bandwidth, the charge susceptibility decreases near half filling as hole doping approaches zero. This behavior suggesting the precursor of the Mott-Hubbard gap formation cannot be obtained without the vertex corrections beyond the random-phase approximation. In the low-temperature region, the spin susceptibility deviates from the Curie-Weiss-like law and finally turns to decrease with the decrease of temperature. This spin-gap-like behavior originates from the van Hove singularity in the density of states. \textcopyright{} 1996 The American Physical Society.
When a van Hove singularity is located in the vicinity of the Fermi level, the electronic scattering rate acquires a nonanalytic contribution. This invalidates basic assumptions of Fermi liquid theory and within treatments based on perturbation theory leads to a non-Fermi liquid self-energy and transport properties. Such anomalies are shown to also occur in the strongly correlated metallic state within dynamical mean-field theory. We consider the Hubbard model on a two-dimensional square lattice with nearest- and next-nearest-neighbor hoppings within the single-site dynamical mean-field theory. At temperatures on the order of the low-energy scale T0{T}_{0}T0​ an unusual maximum emerges in the imaginary part of the self-energy which is renormalized toward the Fermi level for finite doping. At zero temperature this double-well structure is suppressed but an anomalous energy dependence of the self-energy remains. For the frustrated Hubbard model on the square lattice with next-nearest-neighbor hopping, the presence of the van Hove singularity changes the asymptotic low-temperature behavior of the resistivity from a Fermi liquid to non-Fermi liquid dependency as function of doping. The results of this work are discussed regarding their relevance for high-temperature cuprate superconductors.
We examine the effects of a van Hove singularity (vHs) in the density of states (DOS) of a two dimensional, t−t′−Ut-t'-Ut−t′−U Hubbard model within the local approximation. Within our approximation the non-interacting Fermi surface is always retained away from half-filling; and we find that the vHs in the DOS survives, and for hole doping is nearly "pinned" to the Fermi level due to the enhancement of the effective mass, m∗m^*m∗. We discuss the electron-hole asymmetry of this phenomena and its relevance to the electron and hole doped cuprates. At optimal (hole) doping, with the Fermi level at the vHs, we find that the single particle damping rate ΓΓΓ, and the resistivity ρdcρ_{dc}ρdc​, scale as TTT for moderately low temperatures (T≳100T \gtrsim 100T≳100K), while for the electron doped system ΓΓΓ and ρdc∼T2ρ_{dc} \sim T^2ρdc​∼T2.
Single-particle excitation spectra of the two-dimensional Hubbard model on the square lattice near half filling and at zero temperature are investigated on the basis of the self-consistent projection operator method. The method guarantees a high accuracy of the spectra with high energy and high momentum resolutions. It takes into account long-range intersite correlations as well as the strong on-site correlations. Effects of nonlocal excitations are clarified by comparing the results with those of the single-site approximation. The calculated spectra verify the quantum Monte-Carlo results for finite temperatures. The spectra at the Fermi level yield a hole-like Fermi surface in the underdoped region and an electron-like Fermi surface in the overdoped region. From a numerical analysis of the momentum dependent effective mass and self-energy, it is concluded that a marginal Fermi-liquid like state persists even at finite doping concentrations in the strongly correlated region because a van Hove singularity is pinned to the Fermi surface. It is also found that a kink structure appears in the quasiparticle energy band in the same region. The kink is shown to be caused by a mixing between the quasiparticle band and an excitation band with strong short-range antiferromagnetic correlations. These results suggest an explanation for some of the unusual properties of the normal state in high-TcT_{\rm c}Tc​ cuprates.
We investigate the momentum-resolved spin and charge susceptibilities, as well as the chemical potential and double occupancy in the two-dimensional Hubbard model as functions of doping, temperature, and interaction strength. Through these quantities, we identify a weak-coupling regime, a strong-coupling regime with short-range correlations and an intermediate-coupling regime with long magnetic correlation lengths. In the spin channel, we observe an additional crossover from commensurate to incommensurate correlations. In contrast, we find charge correlations to be only short ranged for all studied temperatures, which suggests that the spin and charge responses are decoupled. These findings were obtained by a connected determinant diagrammatic Monte Carlo algorithm for the computation of double expansions, which we introduce in this paper. This permits us to obtain numerically exact results at temperatures as low as T=0.067T=0.067T=0.067 and interactions up to U=7U=7U=7, while working on arbitrarily large lattices. Our method also allows us to gain physical insights from investigating the analytic structure of perturbative series. We connect to previous work by studying smaller lattice geometries and report substantial finite-size effects.
We study the spin-fluctuation-mediated superconducting pairing gap in a weak-coupling approach to the Hubbard model for a two-dimensional square lattice in the paramagnetic state. Performing a comprehensive theoretical study of the phase diagram as a function of filling, we find that the superconducting gap exhibits transitions from ppp-wave at very low electron fillings to ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$-wave symmetry close to half filling in agreement with previous reports. At intermediate filling levels, different gap symmetries appear as a consequence of the changes in the Fermi surface topology and the associated structure of the spin susceptibility. In particular, the vicinity of a Van Hove singularity in the electronic structure close to the Fermi level has important consequences for the gap structure in favoring the otherwise subdominant triplet solution over the singlet ddd-wave solution. By solving the full gap equation, we find that the energetically favorable triplet solutions are chiral and break time-reversal symmetry. Finally, we also calculate the detailed angular gap structure of the quasiparticle spectrum, and show how spin-fluctuation-mediated pairing leads to significant deviations from the first harmonics both in the singlet ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ gap as well as the chiral triplet gap solution.