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Physical review. B, Condensed matter

Monte Carlo study of a one-dimensional degenerate Hubbard model

Wonpyong Gill, Douglas J. Scalapino

Published Jan 1, 1987• 34 citations
Publisher

Abstract

Correlations of a one-dimensional doubly degenerate Hubbard model are studied for the one-quarter-filled case. Exact calculations on a four-site lattice show that a ferromagnetic state exists in the strong-coupling regime. For a one-dimensional chain, a strong-coupling effective Hamiltonian was studied using a self-consistent calculation, a high-temperature expansion, and quantum Monte Carlo simulations. The results provide information on the parameters needed for ferromagnetic correlations, and the temperature dependence of the spin and orbital correlations.

DOI
10.1103/physrevb.35.215

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Correlations of a one-dimensional doubly degenerate Hubbard model are studied for the one-quarter-filled case. Exact calculations on a four-site lattice show that a ferromagnetic state exists in the strong-coupling regime. For a one-dimensional chain, a strong-coupling effective Hamiltonian was studied using a self-consistent calculation, a high-temperature expansion, and quantum Monte Carlo simulations. The results provide information on the parameters needed for ferromagnetic correlations, and the temperature dependence of the spin and orbital correlations.
We studied ferromagnetism in the one-dimensional Hubbard model with doubly degenerate atomic orbitals by means of the density-matrix renormalization-group method and obtained the ground-state phase diagrams. It was found that ferromagnetism is stable from low to high (0<n<1.75)(0<n<1.75)(0<n<1.75) electron density when the interactions are sufficiently strong. The quasi-long-range order of triplet superconductivity coexists with the ferromagnetic order for a strong Hund coupling region, where the interorbital interaction ${U}^{\ensuremath{'}}\ensuremath{-}J$ is attractive. At quarter-filling (n=1),(n=1),(n=1), the insulating ferromagnetic state appears, accompanying orbital quasi-long-range order. For low densities (n<1),(n<1),(n<1), ferromagnetism occurs owing to the ferromagnetic exchange interaction caused by virtual hoppings of electrons, the same as in the quarter-filled system. This comes from separation of the charge and spin-orbital degrees of freedom in the strong-coupling limit. This ferromagnetism is fragile against variation of band structure. For high densities (n>1),(n>1),(n>1), the phase diagram of the ferromagnetic phase is similar to that obtained in infinite dimensions. In this case, the double exchange mechanism is operative for stabilizing the ferromagnetic order and this long-range order is robust against variation of the band dispersion. A partially polarized state appears in the density region $1.68\ensuremath{\lesssim}n\ensuremath{\lesssim}1.75$ and phase separation occurs for n just below the half-filling (n=2).(n=2).(n=2).
The Hubbard model has been widely used to describe magnetism due to itinerant electrons. However, except for the one-dimensional case, no exact solution of the model exists. We have studied the two-dimensional Hubbard model on a square lattice using a Monte Carlo simulation technique. Simulations were performed on lattices of up to 8×8 in spatial size. We will discuss results for thermodynamic properties and correlation functions as a function of temperature and interaction strength. For the half-filled band case, our results indicate that the system exhibits long-range antiferromagnetic order in the ground state for any nonzero interaction, although substantially reduced from the classical Néel state due to both charge and spin fluctuations. For the non-half-filled band case, our results suggest that no long-range magnetic order exists. We also don’t find any indication of short-ranged ferromagnetic correlations in the parameter range studied. We have also studied the predictions of various approximate treatments for this model, particularly the static approximation and the coherent potential approximation (CPA). By comparison with the Monte Carlo results, we discuss the validity of these schemes. Finally, we discuss the effect of changing the band structure on the magnetic properties of the system.
We show that the zero-temperature susceptibility of the one-dimensional, dimerized Hubbard model at quarter-filling can be accurately determined on the basis of exact diagonalization of small clusters. The best procedure is to perform a finite-size scaling of the spin velocity ${\mathit{u}}_{\mathrm{\ensuremath{\sigma}}}$, and to calculate the susceptibility from the Luttinger-liquid relation \ensuremath{\chi}=2/\ensuremath{\pi}${\mathit{u}}_{\mathrm{\ensuremath{\sigma}}}$. We show that these results are reliable by comparing them with the analytical results that can be obtained in the weak- and strong-coupling limits. We have also used quantum Monte Carlo simulations to calculate the temperature dependence of the susceptibility for parameters that should be relevant to the Bechgaard salts. This shows that, used together, these numerical techniques are able to give precise estimates of the low-temperature susceptibility of realistic one-dimensional models of correlated electrons.
We study the magnetic phase diagram of a one-dimensional, orbitally degenerate Hubbard model using the Lanczos algorithm to project out the ground state. Using lattices larger than those previously explored with diagonalization approaches, we find a phase diagram which is in much better agreement with a strong coupling analysis. In addition to determining the phase diagram by calculating the spin sector of minimum energy, we also show results for the spin-spin correlations and participation ratio, which further characterize the magnetic order and the itineracy of the electrons. We then describe results for the case when the intersite hybridization is different for the two orbitals.