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Physical review. B, Condensed matter

Density of states of the two-dimensional Hubbard model on a 4×4 lattice

P. W. Leung, Zhiping Liu, Efstratios Manousakis, M. A. Novotny, Paul E. Oppenheimer

Published Nov 1, 1992• 48 citations
Publisher

Abstract

Using exact diagonalization, we calculate the density of states of the two-dimensional Hubbard model on a 4\ifmmode\times\else\texttimes\fi{}4 square lattice at U/t=0.5, 4, and 10, and even number of electrons with filling factors n ranging from a quarter filling up to half filling. We compare the ground-state energy and density of states at U/t=0.5 and 4 with second-order perturbation theory in U/t in the paramagnetic phase, and find that while the agreement is reasonable at U/t=0.5, it becomes worse as the perturbatively determined (i.e., using Stoner's criterion) boundary of the paramagnetic to spin-density-wave instability is approached. In the strong coupling regime (U/t=10), we find reasonable agreement between the density of states of the Hubbard and the t-J model especially for low doping fractions. In general, we find that at half filling the filled states are separated from the empty states by a gap. At U/t=10, the density of states shows two bands clearly separated by a Mott-Hubbard gap of order U.

DOI
10.1103/physrevb.46.11779

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Using exact diagonalization, we calculate the density of states of the two-dimensional Hubbard model on a 4\ifmmode\times\else\texttimes\fi{}4 square lattice at U/t=0.5, 4, and 10, and even number of electrons with filling factors n ranging from a quarter filling up to half filling. We compare the ground-state energy and density of states at U/t=0.5 and 4 with second-order perturbation theory in U/t in the paramagnetic phase, and find that while the agreement is reasonable at U/t=0.5, it becomes worse as the perturbatively determined (i.e., using Stoner's criterion) boundary of the paramagnetic to spin-density-wave instability is approached. In the strong coupling regime (U/t=10), we find reasonable agreement between the density of states of the Hubbard and the t-J model especially for low doping fractions. In general, we find that at half filling the filled states are separated from the empty states by a gap. At U/t=10, the density of states shows two bands clearly separated by a Mott-Hubbard gap of order U.
We investigate the Hubbard model on a two-dimensional square lattice by the perturbation expansion to the fourth order in the on-site Coulomb repulsion U. Numerically calculating all diagrams up to the fourth order in self-energy, we examine the convergence of perturbation series in the lattice system. We indicate that the coefficient of each order term rapidly decreases as in the impurity Anderson model for T > 0.1t in the half-filled case, but it holds in the doped case even at lower temperatures. Thus, we can expect that the convergence of perturbation expansion in U is very good in a wide parameter region also in the lattice system, except for T < 0.1t in the half-filled case. We next calculate the density of states in the fourth-order perturbation. In the half-filled case, the shape in a moderate correlation regime is quite different from the three peak structure in the second-order perturbation. Remarkable upper and lower Hubbard bands locate at w = +(-)U/2, and a pseudogap appears at the Fermi level w=0. This is considered as the precursor of the Mott-Hubbard antiferromagnetic structure. In the doped case, quasiparticles with very heavy mass are formed at the Fermi level. Thus, we conclude that the fourth-order perturbation theory overall well explain the asymptotic behaviors in a strong correlation regime.
The spectral weight function A(p,\ensuremath{\omega}) and density of states D(\ensuremath{\omega}) at half filling are calculated with an exact diagonalization technique on the 4\ifmmode\times\else\texttimes\fi{}4 square lattice in the one-band Hubbard model from weak to strong coupling. Quasiparticle peaks are observed at weak and moderate couplings, while mostly incoherent structure appears at strong coupling. The gap in the density of states can be observed for all couplings and widens as the interaction strength increases.
A strong-coupling regime of the Hubbard model around half filling is investigated in the Hartree-Fock random-phase approximation. At half filling, besides a normal solution that gives rise to antiferromagnetic instability at ${T=T}_{\mathrm{N}}^{\mathrm{RPA}}\ensuremath{\sim}U,$ we find a solution representing the paramagnetic phase of the Mott insulator, for which we obtain the N\'eel temperature ${T}_{\mathrm{N}}\ensuremath{\sim}J$ in three-dimensional lattices. The solution is interpreted as the ferromagnetic band insulator depolarized by spin wave, the bound state of a particle-hole pair. Similarly, an anomalous metallic phase is derived from the Nagaoka ferromagnetic state. We evaluate TN{T}_{\mathrm{N}}TN​ as a function of doping concentration x to find that it vanishes at $x\ensuremath{\simeq}0.05$ for U/6t=4U/6t=4U/6t=4 in a simple cubic lattice.
The cluster slave-spin method is employed to investigate systematically the ground state properties of the Hubbard model on a square lattice with doping $\ensuremath{\delta}$ and coupling strength UUU being its parameters. At half-filling, a relation between the staggered magnetization MMM and the antiferromagnetic (AFM) gap ${\mathrm{\ensuremath{\Delta}}}_{\text{AFM}}$ is established in the small UUU limit to compare with that from the Hartree-Fock theory, and a first-order metal-insulator Mott transition in the paramagnetic state is substantiated, which is characterized by discontinuities and hystereses at UMott=10t{U}_{\text{Mott}}=10tUMott​=10t. The interaction Uc{U}_{c}Uc​ for the crossover in the AFM state, separating the weak- and strong-coupling regimes, is found to remain almost unchanged with large dopings, and smaller than UMott{U}_{\text{Mott}}UMott​ at half-filling because of long range AFM correlations. Finally, an overall phase diagram in the $U\ensuremath{-}\ensuremath{\delta}$ plane is presented, which is composed of four regimes: the AFM insulator at half-filling, the AFM metal with the compressibility $\ensuremath{\kappa}>0$ or $\ensuremath{\kappa}<0$, and the paramagnetic metal, as well as three phase transitions: (i) From the AFM metal to the paramagnetic metal, (ii) between the AFM metal phases with positive and negative $\ensuremath{\kappa}$, and (iii) separating the AFM insulating phase at $\ensuremath{\delta}=0$ from the AFM metal phase for $\ensuremath{\delta}>0$.
Using quantum Monte Carlo techniques we study the magnetic susceptibility of the Hubbard model on a two-dimensional square lattice for values of the coupling U/t ranging from 4 to 20, and as a function of temperature and doping. For U/t=4 the magnetic susceptibility has a maximum at half filling and decreases with doping, in qualitative agreement with recent random-phase-approximation calculations. However, for U/t=10 the susceptibility increases with hole doping near half filling resembling the experimental results obtained for ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$Srx{\mathrm{Sr}}_{\mathit{x}}Srx​CuO4{\mathrm{CuO}}_{4}CuO4​. At low electronic density the temperature dependence of the susceptibility is compatible with that of a Fermi liquid.
An exact-diagonalization technique on small clusters is used to study the ground states and single-particle excitations of the Hubbard model with on-site (U) and nearest-neighbor (V) Coulombic repulsive interactions. It is shown that the long-range charge-density-wave state realized in a half-filled two-dimensional square lattice for 4V\ensuremath{\gtrsim}U persists up to quarter filling, and that the doped carriers form a small Fermi surface that encloses an area corresponding to the number of doped carriers rather than the total number of electrons involved in the system. The present result offers a well-defined counterexample in the discussion of the Fermi-surface dimensions of strongly correlated electron systems, and may provide a complementary understanding of the large Fermi surface believed to exist in the ordinary Hubbard model.