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Physical review. B, Condensed matter

Fermi surface of the one-dimensional Hubbard model

C. Bourbonnais, Hugues Nélisse, A. Reid, A.–M. S. Tremblay

Published Aug 1, 1989• 19 citations
Publisher

Abstract

Recent computer simulations performed on the one-dimensional Hubbard model with a new algorithm developed by Sorella et al. confirm the absence of a Fermi surface in this model at half filling. However, these same simulations suggest the existence of a Fermi surface at zero temperature away from half filling, contrary to expectations based on renormalization-group analysis. The results found here, using a more standard algorithm and a simple low-temperature extrapolation, appear consistent with the above-mentioned numerical results in the half-filled and quarter-filled band cases. However, it is argued that the discontinuity at the Fermi level found in all these simulations is likely to come from the zero-temperature finite-size dependence of the quasiparticle weight Z, which is also discussed here.

DOI
10.1103/physrevb.40.2297

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Recent computer simulations performed on the one-dimensional Hubbard model with a new algorithm developed by Sorella et al. confirm the absence of a Fermi surface in this model at half filling. However, these same simulations suggest the existence of a Fermi surface at zero temperature away from half filling, contrary to expectations based on renormalization-group analysis. The results found here, using a more standard algorithm and a simple low-temperature extrapolation, appear consistent with the above-mentioned numerical results in the half-filled and quarter-filled band cases. However, it is argued that the discontinuity at the Fermi level found in all these simulations is likely to come from the zero-temperature finite-size dependence of the quasiparticle weight Z, which is also discussed here.
Quantum Monte Carlo methods are used to study the physical properties of the two-dimensional Hubbard model for various band fillings. Results for the energy, magnetic moment, magnetic structure factor, and integrated optical spectral weight are presented. A comparison of the half-filled (〈n〉=1) and quarter-filled (〈n〉=0.5) bands is made using results for the momentum distribution 〈nk{n}_{k}nk​〉, the compressibility K, and the one-electron self-energy \ensuremath{\Sigma}(k,i${\ensuremath{\omega}}_{n}$), which shows that a gap exists in the one-electron excitations at half-filling but is absent for the one-quarter-filled case. At a filling of 〈n〉=0.87, the locus of k values for which 〈nk{n}_{k}nk​〉=0.5 is found to be close to the free Fermi surface for this filling.
We report preliminary results of an investigation of the thermodynamic properties of the extended Hubbard model in one- dimension, calculated with the world-line Monte Carlo method described by Hirsch et al. With strictly continuous world-lines, we are able to measure the expectation of operators that conserve fermion number locally, such as the energy and (spatial) occupation number. By permitting the world-lines to be broken'' stochastically, we may also measure the expectation of operators that conserve fermion number only globally, such as the single-particle Green's function. For a 32 site lattice we present preliminary calculations of the average electron occupancy as a function of wavenumber when U = 4, V = 0 and {beta} = 16. For a half-filled band we find no indications of a Fermi surface. Slightly away from half-filling, we find Fermi-surface-like behavior similar to that found in other numerical investigations. 8 refs., 3 figs.
Electronic states of a two-dimensional Hubbard model near half filling is investigated by use of the composite-operator method, which is improved by including two-site correlations in combined use with the resolvent method. The densities of states obtained for the upper and lower Hubbard bands have three-peek structures at half filling and give shapes above a certain temperature similar to the ones obtained in the numerical simulation by Dagotto, Ortolani, and Scalapino [Phys. Rev. B 46, 3183 (1992)], but show narrowing of the bands at low temperature due to the formation of spin-singlet states among the nearest-neighbor electrons. A doped case shows a coherent peak at the Fermi level and the feature of the density of states is very similar to the one from numerical simulation. The one-particle spectra in the (k,k) direction is also presented. The results show that, at half filling, the spectral weight is not evenly distributed between two bands; most of the weight of the lower Hubbard band appears between (0,0) and (\ensuremath{\pi}/2a,\ensuremath{\pi}/2a), while that of the upper Hubbard band lies in the region between (\ensuremath{\pi}/2a,\ensuremath{\pi}/2a) and (\ensuremath{\pi}/a,\ensuremath{\pi}/a), keeping roughly the original band distribution. With hole doping, a flat band develops at the Fermi level with a large Fermi surface and the lower Hubbard band extends through the whole Brillouin zone.
We report on a numerical study of the two-dimensional Hubbard model and describe two new algorithms for the simulation of many-electron systems. These algorithms allow one to carry out simulations within the grand canonical ensemble at significantly lower temperatures than had previously been obtained and to calculate ground-state properties with fixed numbers of electrons. We present results for the two-dimensional Hubbard model with half- and quarter-filled bands. Our results support the existence of long-range antiferromagnetic order in the ground state at half-filling and its absence at quarter-filling. Results for the magnetic susceptibility and the momentum occupation along with an upper bound to the spin-wave spectrum are given. We find evidence for an attractive effective d-wave pairing interaction near half-filling but have not found evidence for a phase transition to a superconducting state.
We have studied the two-dimensional Hubbard model on a square lattice with nearest-neighbor hopping. We first discuss the properties of the model within the mean-field approximation: Because of the form of the band structure, some peculiar features are found. We then discuss the simulation algorithm used and compare simulation results with exact results for 6-site chains to test the reliability of the approach. We present results for thermodynamic properties and correlation functions for lattices up to 8\ifmmode\times\else\texttimes\fi{}8 in spatial size. The system is found to be an antiferromagnetic insulator for all values of the coupling constant at zero temperature in the half-filled-band case, but the long-range order is much smaller than predicted by mean-field theory. We perform a finite-size-scaling analysis to determine the character of the transition at zero coupling. For non-half-filled-band cases, our results suggest that the system is always paramagnetic, in contradiction with Hartree-Fock predictions. The system does not show tendency to ferromagnetism nor triplet superconductivity in the parameter range studied. We also discuss some properties of the attractive Hubbard model in the half-filled-band case.
A new first-principles method for numerically calculating finite-temperature properties of quantum many-body systems is described. It is used to compute the thermodynamic properties and magnetic correlations of the Hubbard model, with negligible error at temperatures near the bandwidth or above. Results for the half-filled band and a simple cubic or one-dimensional lattice confirm the existence of a high-temperature peak in the specific heat which has been associated with a smooth but rapid change in conductivity. Correlations calculated for the non-half-filled band simple cubic Hubbard model suggest condensation, an entirely unexpected phenomenon whose existence is shown (by unrelated methods) in Paper II.