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arXiv:1604.03271

Interaction-driven Band-insulator--to--Metal transition in bilayer ionic Hubbard model

Mi Jiang, T. C. Schulthess

Published Apr 12, 2016• 1 citation
arXivHTMLPDF

Abstract

The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction $U$, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization $V$ and two types of intralayer staggered potentials $Δ$: one with the same (in-phase) and the other with a $π$-phase shift (anti-phase) potential between layers. Our determinant Quantum Monte Carlo (DQMC) simulations at lowest accessible temperatures demonstrate that the interaction-driven metallic phase between Mott and band insulators expands in the $Δ-V$ phase diagram of bilayer IHM only for in-phase ionic potentials; while anti-phase potential always induces an insulator with charge density order. This implies possible further extension of the ionic Hubbard model from the bilayer case here to realistic three-dimensional model.

DOI
10.48550/arxiv.1604.03271

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The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction UUU, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization VVV and two types of intralayer staggered potentials $\mathrm{\ensuremath{\Delta}}$: one with the same (in-phase) and the other with a $\ensuremath{\pi}$-phase shift (antiphase) potential between layers. Our determinant quantum Monte Carlo (DQMC) simulations at lowest accessible temperatures demonstrate that the interaction-driven metallic phase between Mott and band insulators expands in the $\mathrm{\ensuremath{\Delta}}\text{\ensuremath{-}}V$ phase diagram of bilayer IHM only for in-phase ionic potentials; while antiphase potential always induces an insulator with charge density order. This implies possible further extension of the ionic Hubbard model from the bilayer case here to a realistic three-dimensional model.
We study the transitions from band insulator to metal to Mott insulator in the ionic Hubbard model on a two-dimensional square lattice using determinant quantum Monte Carlo. Evaluation of the temperature dependence of the conductivity demonstrates that the metallic region extends for a finite range of interaction values. The Mott phase at strong coupling is accompanied by antiferromagnetic order. Inclusion of these intersite correlations changes the phase diagram qualitatively compared to dynamical mean field theory.
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We investigate the phases of the ionic Hubbard model in a two-dimensional square lattice using determinant quantum Monte Carlo. At half-filling, when the interaction strength or the staggered potential dominates, we find Mott and band insulators, respectively. When these two energies are of the same order, we find a metallic region. Charge and magnetic structure factors demonstrate the presence of antiferromagnetism only in the Mott region, although the externally imposed density modulation is present everywhere in the phase diagram. Away from half-filling, other insulating phases are found. Kinetic energy correlations do not give clear signals for the existence of a bond-ordered phase.
We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo method, we show that an increase in the interaction strength brings about a crossover from a band insulating phase to a metallic one, followed by a first-order transition to a Mott insulating phase. The first-order transition turns into a crossover above a certain critical temperature, which becomes higher as the staggered lattice potential is increased. Further, analysis of the temperature dependence of the energy density discloses that the intermediate metallic phase is a Fermi liquid. It is also found that the metallic phase is stable against strong staggered potentials even at very low temperatures.
The ionic Hubbard model in a two-dimensional square lattice is revisited using determinant quantum Monte Carlo (DQMC) and numerical analytic continuation. From the dc conductivity extracted by stochastic maximum entropy of the DQMC data, we find that the band insulator induced by a staggered potential [Formula: see text] goes through a metallic phase before entering a Mott insulator as the on-site Hubbard interaction U is increased. Moreover, we map out the phase diagram in the [Formula: see text] plane, and reveal a smaller metallic region than that found in the previous studies. Our results provide a more exact location of the phase boundaries, and are an important complement to those obtained by an approximate approach.