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arXiv:cond-mat/9611045 · Physical review. B, Condensed matter

Integer-filling metal-insulator transitions in the degenerate Hubbard model

Marcelo J. Rozenberg

Published Feb 15, 1997• 147 citations
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Abstract

We obtain exact numerical solutions of the degenerate Hubbard model in the limit of large dimensions (or large lattice connectivity). Successive Mott-Hubbard metal insulator transitions at integer fillings occur at intermediate values of the interaction and low enough temperature in the paramagnetic phase. The results are relevant for transition metal oxides with partially filled narrow degenerate bands.

DOI
10.1103/physrevb.55.r4855

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We obtain exact numerical solutions of the degenerate Hubbard model in the limit of large dimensions (or large lattice connectivity). Successive Mott-Hubbard metal insulator transitions at integer fillings occur at intermediate values of the interaction and low enough temperature in the paramagnetic phase. The results are relevant for transition metal oxides with partially filled narrow degenerate bands.
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott--Hubbard insulating phase is found at intermediate values of the one-body potential $\ensuremath{\Delta}$ with increasing the Coulomb interaction UUU. We obtain a critical region in which the metallic phase disappears and a coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they provide a concrete description for the charge degrees of freedom of the ionic Hubbard model.
The Quantum Monte Carlo simulations of the ionic Hubbard model on a two-dimensional square lattice at half filling were performed. The method based on the direct-space, proposed by Suzuki and al., Hirsch and al., was used. Cycles of increasing and decreasing values of the Coulomb interaction $ U $ were performed for fixed temperature ($ kT=0.01 $). Results indicate that, at low temperature, the two insulator phases are separated by a metallic phase for weak to intermediate values of the staggered potential $ Δ$. For large Coulomb repulsion the system is in a Mott insulator with an antiferromagnetism order. On increasing and decreasing the Coulomb interaction $ U $ the metal-Mott insulator transition shows an hysteresis phenomenon while the metal-band insulator transition is continue. For large $ Δ$ it seems that the metallic region shrinks to a single metallic point. However, the band insulator to the Mott insulator transition is not direct for the studied model. A phase diagram is drawn for the temperature $ kT=0.01 $. For $ Δ=0.5 $ cycles of increasing and decreasing temperature were programmed for different values of the Coulomb interaction $ U $ . A behaviour change appears for $ U\simeq 1.75 $. This suggests that a crossover line divides the metallic region of the phase diagram.
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.
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.
The Hubbard model with large orbital degeneracy has recently gained relevance in the context of ultracold earth alkali-like atoms. We compute its static properties in the SU(2M2M2M) symmetric limit for up to M=8M=8M=8 bands at half filling within dynamical mean-field theory, using the numerically exact multigrid Hirsch-Fye quantum Monte Carlo approach. Based on these unbiased data, we establish scaling laws which predict the phase boundaries of the paramagnetic Mott metal-insulator transition at arbitrary orbital degeneracy MMM with high accuracy.