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International Journal of Modern Physics B

Infinite single-particle bandwidth of a Mott–Hubbard insulator

James K. Freericks, Jeffrey Cohn, P. G. J. van Dongen, H. R. Krishnamurthy

Published Mar 28, 2016• 1 citation
Publisher

Abstract

The conventional viewpoint of the strongly correlated electron metal-insulator transition is that a single band splits into two upper and lower Hubbard bands at the transition. Much work has investigated whether this transition is continuous or discontinuous. Here we focus on another aspect and ask the question of whether there are additional upper and lower Hubbard bands, which stretch all the way out to infinity — leading to an infinite single-particle bandwidth (or spectral range) for the Mott insulator. While we are not able to provide a rigorous proof of this result, we use exact diagonalization studies on small clusters to motivate the existence of these additional bands, and we discuss some different methods that might be utilized to provide such a proof. Even though the extra upper and lower Hubbard bands have very low total spectral weight, those states are expected to have extremely long lifetimes, leading to a nontrivial contribution to the transport density of states for [Formula: see text] transport and modifying the high temperature limit for the electrical resistivity.

DOI
10.1142/s0217979216420017

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The conventional viewpoint of the strongly correlated electron metal-insulator transition is that a single band splits into two upper and lower Hubbard bands at the transition. Much work has investigated whether this transition is continuous or discontinuous. Here we focus on another aspect and ask the question of whether there are additional upper and lower Hubbard bands, which stretch all the way out to infinity — leading to an infinite single-particle bandwidth (or spectral range) for the Mott insulator. While we are not able to provide a rigorous proof of this result, we use exact diagonalization studies on small clusters to motivate the existence of these additional bands, and we discuss some different methods that might be utilized to provide such a proof. Even though the extra upper and lower Hubbard bands have very low total spectral weight, those states are expected to have extremely long lifetimes, leading to a nontrivial contribution to the transport density of states for [Formula: see text] transport and modifying the high temperature limit for the electrical resistivity.
Recent studies of electrical transport, both theoretical and experimental, near the bandwidth-tuned Mott metal-insulator transition have uncovered apparent quantum critical scaling of the electrical resistivity at elevated temperatures, despite the fact that the actual low-temperature phase transition is of first order. This raises the question whether there is a hidden Mott quantum critical point. Here we argue that the dynamical mean-field theory of the Hubbard model admits, in the low-temperature limit, asymptotically scale-invariant (i.e., power-law) solutions, corresponding to the metastable insulator at the boundary of the metal-insulator coexistence region; these solutions can be linked to the physics of the pseudogap Anderson model. While our state-of-the-art numerical renormalization-group calculations reveal that this asymptotic regime is restricted to very small energies and temperatures and hence is difficult to access numerically, we uncover the existence of a wide crossover regime where the single-particle spectrum displays a different power law. We show that it is this power-law regime, corresponding to approximate local quantum criticality, which is continuously connected to and responsible for the apparent quantum critical scaling above the classical critical end point. We connect our findings to experiments on tunable Mott materials.
We analyze the single-particle spectral density and the optical conductivity of the single-band Hubbard model in the insulating Mott phase within the slave-boson technique. We show that the boson fluctuations around the saddle-point solution build up the lower and upper Hubbard bands and give rise to the optical conductivity which describes transitions between these incoherent bands. We find that the Brinkman-Rice metal-insulator transition is characterized by the simultaneous vanishing of the jump in the chemical potential, the single-particle spectral density gap, and the optical gap.
In strongly correlated electron systems, the emergence of states in the Mott gap in the single-particle spectrum following the doping of the Mott insulator is a remarkable feature that cannot be explained in a conventional rigid-band picture. Here, based on an analysis of the quantum numbers and the overlaps of relevant states, as well as through a demonstration using the ladder and bilayer $t\text{\ensuremath{-}}J$ models, it is shown that in a continuous Mott transition due to hole doping, the magnetically excited states of the Mott insulator generally emerge in the electron-addition spectrum with the dispersion relation shifted by the Fermi momentum in the momentum region where the lower Hubbard band is not completely filled. This implies that the dispersion relation of a free-electron-like mode in the electron-addition spectrum eventually transforms into essentially the momentum-shifted magnetic dispersion relation of the Mott insulator, while its spectral weight gradually disappears toward the Mott transition. This feature reflects the spin-charge separation of the Mott insulator.
We investigate the role of the bandwidth difference in the Mott metal-insulator transition of a two-band Hubbard model in the limit of infinite dimensions by means of a Gutzwiller variational wave function as well as by dynamical mean-field theory. The variational calculation predicts a two-stage quenching of the charge degrees of freedom, in which the narrower band undergoes a Mott transition before the wider one, both in the presence and in the absence of a Hund's exchange coupling. However, this scenario is not fully confirmed by the dynamical mean-field theory calculation, which shows that, although the quasiparticle residue of the narrower band is zero within our numerical accuracy, low-energy spectral weight still exists inside the Mott-Hubbard gap, concentrated into two peaks symmetric around the chemical potential. This spectral weight vanishes only when the wider band ceases to conduct too. Although our results are compatible with several scenarios---e.g., a narrow-gap semiconductor or a semimetal---we argue that the most plausible one is that the two peaks coexist with a narrow resonance tied at the chemical potential, with a spectral weight below our numerical accuracy. This quasiparticle resonance is expected to vanish when the wider band undergoes the Mott transition.
Introduction In this chapter we study metal–insulator transitions which occur due to correlations between the charge carriers. This quantum phase transitions results from the competition between kinetic energy and Coulomb repulsion where the latter has the tendency to localise the electrons. The simplest model which describes this competition is the one-band Hubbard model with its two energy scales, the bandwidth W and the Coulomb repulsion U between electrons of opposite spins on the same site. For a fixed density of electrons, n = 1; as the ratio U/W increases, we expect to find a zero-temperature phase transition from a metallic state to an insulator where the electrons are frozen at the lattice sites. The method employed here to investigate this transition is the Gutzwiller approach (Gutzwiller, 1965). This is a variational method which played an important role in providing a framework for the ideas of Mott on the problem of the metal–insulator transition (Mott, 1974). On the metallic side of the transition, this approach describes a metal with renormalised Fermi liquid parameters, essentially with enhanced effective mass and uniform susceptibility. This is the so-called highly correlated electron gas (Brinkman and Rice, 1970) for which the metal oxide V 2 O 3 is the prototype system. In the insulating side, Gutzwiller's approximation yields a noninteracting system of localised electrons. This insulating phase is incompressible , i.e. has zero compressibility and infinite zero temperature susceptibility. The latter is not a consequence of interactions but simply due to the divergence of the Curie susceptibility, χ ∝ 1 /T , of non-interacting moments at T = 0. Then, in Gutzwiller's approach the transition is from a paramagnetic metal to a paramagnetic insulator. We will continue using the designation Mott transition to describe this type of phase transition where the insulating phase has no long-range magnetic order. In real systems, most frequently, localisation due to interactions is accompanied by the appearance of antiferromagnetic order.
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping is calculated analytically as a function of the on-site Coulomb interaction UUU at the ddd-orbital and the charge-transfer energy ΔΔΔ between the ddd- and ppp-orbitals. Critical behaviour of the quasiparticle weight is also obtained analytically as a function of UUU and ΔΔΔ. The analytic results are in good agreement with the numerical results of the exact diagonalization method.