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arXiv:cond-mat/0006437 · Physical review. B, Condensed matter

Mott metal-insulator transition in the half-filled Hubbard model on the triangular lattice

Massimo Capone, Luca Capriotti, Federico Becca, S. Caprara

Published Feb 2, 2001• 51 citations

Abstract

We investigate the metal-insulator transition in the half-filled Hubbard model on the two-dimensional triangular lattice using both the Kotliar-Ruckenstein slave-boson technique and an exact numerical diagonalization of finite clusters. Contrary to the case of a square lattice, where a perfect nesting of the Fermi surface leads to a metal-insulator transition at arbitrarily small values of U, always accompanied by antiferromagnetic ordering, on a triangular lattice, due to the lack of perfect nesting, the transition takes place at a finite value of U, and frustration induces a nontrivial competition among different magnetic phases. Indeed, within the mean-field approximation in the slave-boson approach, as the interaction grows the paramagnetic metal turns into a metallic phase with incommensurate spiral ordering. Increasing the interaction further, a linear spin-density wave is stabilized, and finally for strong coupling the latter phase undergoes a first-order transition toward an antiferromagnetic insulator. No trace of the intermediate phases is seen in the exact diagonalization results, indicating a transition between a paramagnetic metal and an antiferromagnetic insulator.

DOI: 10.1103/physrevb.63.085104

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We investigate the metal-insulator transition in the half-filled Hubbard model on the two-dimensional triangular lattice using both the Kotliar-Ruckenstein slave-boson technique and an exact numerical diagonalization of finite clusters. Contrary to the case of a square lattice, where a perfect nesting of the Fermi surface leads to a metal-insulator transition at arbitrarily small values of U, always accompanied by antiferromagnetic ordering, on a triangular lattice, due to the lack of perfect nesting, the transition takes place at a finite value of U, and frustration induces a nontrivial competition among different magnetic phases. Indeed, within the mean-field approximation in the slave-boson approach, as the interaction grows the paramagnetic metal turns into a metallic phase with incommensurate spiral ordering. Increasing the interaction further, a linear spin-density wave is stabilized, and finally for strong coupling the latter phase undergoes a first-order transition toward an antiferromagnetic insulator. No trace of the intermediate phases is seen in the exact diagonalization results, indicating a transition between a paramagnetic metal and an antiferromagnetic insulator.

We use the Kotliar-Ruckenstein slave boson technique to treat the strong correlation of the Hubbard model. In a first part we discuss the metal to insulator transition that is occurring on the honeycomb lattice at half filling. We find the critical value for the interaction strength to be U/t=3.1. Above it a gap opens in the spectrum which behaves like (U-U_c) in the vicinity of the transition, and like U for strong coupling. In a second part we calculate the phase diagram of the Hubbard model on the square lattice at finite temperature. The Mermin-Wagner theorem is fulfilled in the largest part of the phase diagram. In the strong coupling regime, the uniform magnetic susceptibility shows a maximum in its doping dependence in agreement with numerical simulations.

Antiferromagnetic and metal to insulator transitions in the ground state of two-dimensional half-filled and nearly half-filled Hubbard models with the nearest neighbor and the second nearest neighbor transfers (- t and t ′ , respectively) are studied by using the Green's function approach with the self-energy up to the second order in the coupling constant U . For a choice of the parameter value t ′ / t =0.2 the half-filled model undergoes the first order phase transition between paramagnetic metallic (PM) phase and antiferromagnetic insulator (AFI) phase at U / t =4.0 while the first order transition between PM and antiferromagnetic metallic (AFM) phases takes place for nearly half-filled band. The one-electron spectral density is calculated for the PM, AFM, and AFI phases near the phase boundaries. In the PM phase the quasi-particle dispersion indicates the band narrowing from the Hartree-Fock results and the flat band behavior as was indicated by previous stadies and was observed in high- T c cuprates. The quasi-particle dispersion in the AFM phase is seen to be close to the Hartree-Fock results.

In this paper, we have investigated the metal-insulator transition (MIT) in a two-dimensional half-filled extended Hubbard model on an isotropic triangular lattice with a real space block renormalization group technique. It has been found that the MIT can be driven nontrivially by either the on-site interaction U or the nearest-neighbor one V, but with different critical exponents. Depending upon the values of V, the system could have one, two or three MIT critical points. Moreover, for the metallic regime, we have also studied the competition effect from the spin density wave and charge density wave phases by using a mean-field theory based upon Hartree-Fock approximations. Finally, the single-site entanglement is also calculated and its first derivative with respect to U shows a jump along the critical line of the MIT.

We study the metal-insulator transition and magnetic ordering in the Hubbard model using the particle-hole mapping. This representation facilitates the exact solution of the half-filled band in the limit of high spin. We find that the two-dimensional Hubbard model has a charge-excitation gap at half filling for any finite U in the high-spin region on both the bipartite square lattice and the nonbipartite triangular lattice. We show, using the Kohn insulator criteria, that this bound-state phase is indeed insulating. Using the information from the single-pair solution, we construct a generalized BCS type of many-body wave function and derive the gap equation for lower-spin states. We find that in some cases, the system goes through a phase transition to become a metal as the total spin

{\mathit{S}}_{\mathit{z}}

is lowered.

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

U

being its parameters. At half-filling, a relation between the staggered magnetization

M

and the antiferromagnetic (AFM) gap ${\mathrm{\ensuremath{\Delta}}}_{\text{AFM}}$ is established in the small

U

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

{U}_{\text{Mott}}=10t

. The interaction

{U}_{c}

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

{U}_{\text{Mott}}

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 $\ensuremath{\delta}>0$.