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Physical review. B, Condensed matter

Formation of gaps in the two-dimensional half-filled Hubbard model

Steven R. White

Published Sep 1, 1992• 31 citations
Publisher

Abstract

Using a combination of quantum Monte Carlo and the maximum-entropy method, we have studied the formation of gaps and pseudogaps in the single-particle spectral weight function A(p,\ensuremath{\omega}) for the two-dimensional half-filled Hubbard Model. We present results for U/t=4 from lattices ranging from 4\ifmmode\times\else\texttimes\fi{}4 to 16\ifmmode\times\else\texttimes\fi{}16, and for inverse temperatures ranging from \ensuremath{\beta}=2 to \ensuremath{\beta}=12. We find that a pseudogap appears only when the spin-spin correlations are comparable to the size of the lattice. Since the spin-spin correlation length is known to diverge only at T=0, the implication is that in an infinite lattice there is no pseudogap except at T=0 for U/t=4.

DOI
10.1103/physrevb.46.5678

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Using a combination of quantum Monte Carlo and the maximum-entropy method, we have studied the formation of gaps and pseudogaps in the single-particle spectral weight function A(p,\ensuremath{\omega}) for the two-dimensional half-filled Hubbard Model. We present results for U/t=4 from lattices ranging from 4\ifmmode\times\else\texttimes\fi{}4 to 16\ifmmode\times\else\texttimes\fi{}16, and for inverse temperatures ranging from \ensuremath{\beta}=2 to \ensuremath{\beta}=12. We find that a pseudogap appears only when the spin-spin correlations are comparable to the size of the lattice. Since the spin-spin correlation length is known to diverge only at T=0, the implication is that in an infinite lattice there is no pseudogap except at T=0 for U/t=4.
Using quantum Monte Carlo, we study the evolution of pseudogaps in the spectral weight function for a half-filled two-dimensional Hubbard model as a function of temperature and coupling constant. The formation of pseudogaps at finite temperature can be used to distinguish between three regimes: (1) a strong-coupling Mott-Hubbard regime, characterized by a pseudogap which persists even at high temperatures; (2) a weak-coupling spin-density-wave regime, characterized by the absence of a pseudogap at any finite temperature; and (3) an intermediate-coupling regime with mixed behavior, characterized by a pseudogap that appears at a finite temperature.
We present results for the single-particle spectral weight function for the two-dimensional Hubbard model. Results were obtained using analytic expressions for the first two moments of the spectral weight function, along with numerical calculations using a combination of quantum Monte Carlo and the maximum-entropy method of analytic continuation. The expressions for the first two moments are surprisingly simple, involving only the parameters of the model, the chemical potential, and the filling. At half-filling, the squared width (variance) of the spectral weight is exactly U2{\mathit{U}}^{2}U2/4. Numerical results are shown for 8\ifmmode\times\else\texttimes\fi{}8 lattices at a variety of fillings and momenta. The insulating antiferromagnetic gap in the spectral weights, readily apparent in the results at half-filling, is absent at a filling of 0.95.
We have calculated the single-particle density of states N(\ensuremath{\omega}) and the spectral weight A(p,\ensuremath{\omega}) for the doped two-dimensional Hubbard model by combining quantum Monte Carlo simulations with the maximum-entropy analytic continuation technique. We present results for various values of the doping, temperature, and Coulomb repulsion U. For sufficiently strong Coulomb repulsions and near half filling, a Mott-Hubbard pseudogap exists. In this case, we find that a peak develops at the top of the lower Hubbard band near the Fermi level at temperatures of order of the hopping t. The structure of this peak is similar to that seen in the infinite dimensional Hubbard model.
Long-wavelength spin fluctuations prohibit antiferromagnetic long-range order at finite temperature in two dimensions. Nevertheless, the correlation length starts to grow rapidly at a crossover temperature, leading to critical slowing down and to a renormalized-classical regime over a wide range of temperature, between a fraction of the mean-field transition temperature and the zero-temperature ordered state. This leads to a single-particle pseudogap of the kind observed in electron-doped cuprates. Very few theoretical methods can claim an accurate description of this regime. The challenge is that in this regime Fermi-liquid quasiparticles are already destroyed and new quasiparticles of the ordered state are not fully formed yet. Here, we study this problem for the two-dimensional Hubbard model by first generalizing the two-particle self-consistent approach. Using a special algorithm, spin fluctuations are treated in the thermodynamic limit even for large correlation lengths. The effects of Kanamori-Br\"uckner screening, of classical and of quantum fluctuations are taken into account. Results are presented at half filling for the one-band Hubbard model with nearest-neighbor hopping. They agree well with available benchmark diagrammatic quantum Monte Carlo at high temperature where the pseudogap opens up. In addition to temperature-dependent spectral properties, we find quantum corrections to the zero-temperature renormalized mean-field antiferromagnetic gap. Finally, analytic continuation of the Matsubara results for spectral functions show that the pseudogap opens up at significantly higher temperature than was previously identified based on the Matsubara data only.
We study the transition from paramagnetic metal to paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model at half-filling. Working at the moderately high temperature T=0.33*t where the spin correlation length has dropped to 1.5 lattice spacings, and scanning the interaction strength U, we observe an unambiguous metal-insulator transition with onset at U_c=4t. In the metallic phase there are no indications of any `correlation narrowing' of the band width, nor for any decrease of spectral weight at the Fermi energy. The Mott-Hubbard gap opens gradually with increasing U and is accompanied by the formation of side bands near the Fermi energy. In the first stages of gap formation the gap opens at (pi,0), reminiscent of the `pseudogap' phenomenology in cuprate superconductors.