Doped Mott insulators are insulators: hole localization in the cuprates

We demonstrate that a Mott insulator lightly doped with holes is still an insulator at low temperature even without disorder. Hole localization obtains because the chemical potential lies in a pseudogap which has a vanishing density of states at zero temperature. The energy scale for the pseudogap is set by the nearest-neighbor singlet-triplet splitting. As this energy scale vanishes if transitions, virtual or otherwise, to the upper Hubbard band are not permitted, the fundamental length scale in the pseudogap regime is the average distance between doubly occupied sites. Consequently, the pseudogap is tied to the noncommutativity of the two limits U-->infinity (U the on-site Coulomb repulsion) and L -->infinity (the system size).     

Nodal-antinodal dichotomy and the two gaps of a superconducting doped Mott insulator

We study the superconducting state of the hole-doped two-dimensional Hubbard model using cellular dynamical mean-field theory, with the Lanczos method as impurity solver. In the underdoped regime, we find a natural decomposition of the one-particle (photoemission) energy gap into two components. The gap in the nodal regions, stemming from the anomalous self-energy, decreases with decreasing doping. The antinodal gap has an additional contribution from the normal component of the self-energy, inherited from the normal-state pseudogap, and it increases as the Mott insulating phase is approached.     

Mott transition, antiferromagnetism, and d-wave superconductivity in two-dimensional organic conductors

We study the Mott transition, antiferromagnetism, and superconductivity in layered organic conductors using the cellular dynamical mean-field theory for the frustrated Hubbard model. A d-wave superconducting phase appears between an antiferromagnetic insulator and a metal for t'/t=0.3-0.7 or between a nonmagnetic Mott insulator (spin liquid) and a metal for t'/t>or=0.8, in agreement with experiments on layered organic conductors including kappa-(ET)2Cu2(CN)3. These phases are separated by a strong first-order transition. The phase diagram gives much insight into the mechanism for -wave superconductivity. Two predictions are made.     

Hot spots and pseudogaps for hole- and electron-doped high-temperature superconductors

Using cluster perturbation theory, it is shown that the spectral weight and pseudogap observed at the Fermi energy in recent angle resolved photoemission spectroscopy of both electron- and hole-doped high-temperature superconductors find their natural explanation within the t-t(')-t(")-U Hubbard model in two dimensions. The value of the interaction U needed to explain the experiments for electron-doped systems at optimal doping is in the weak to intermediate coupling regime where the t-J model is inappropriate. At strong coupling, short-range correlations suffice to create a pseudogap, but at weak-coupling long correlation lengths associated with the antiferromagnetic wave vector are necessary.     

Andreev and single-particle tunneling spectra of underdoped cuprate superconductors

We study tunneling spectroscopy between a normal metal and an underdoped cuprate superconductor modeled by a phenomenological theory in which the pseudogap is a precursor to the undoped Mott insulator. In the low barrier tunneling limit, the spectra are enhanced by Andreev reflection only within a voltage region of the small superconducting energy gap. In the high barrier tunneling limit, the spectra show a large energy pseudogap associated with single particle tunneling. Our theory semiquantitatively describes the two gap behavior observed in tunneling experiments.     

Strongly correlated superconductivity and pseudogap phase near a multiband Mott insulator

Near a Mott transition, strong electron correlations may enhance Cooper pairing. This is demonstrated in the dynamical mean field theory solution of a twofold-orbital degenerate Hubbard model with an inverted on-site Hund rule exchange, favoring local spin-singlet configurations. Close to the Mott insulator (which here is a local version of a valence bond insulator) a pseudogap non-Fermi-liquid metal, a superconductor, and a normal metal appear, in striking similarity with the physics of cuprates. The strongly correlated s-wave superconducting state has a larger Drude weight than the corresponding normal state. The role of the impurity Kondo problem is underscored.     

Electron spectrum in high-temperature cuprate superconductors

A microscopic theory for the electron spectrum of the CuO₂ plane within an effective p-d Hubbard model is proposed. The Dyson equation for the single-electron Green’s function in terms of the Hubbard operators is derived and solved self-consistently for the self-energy evaluated in the noncrossing approximation. Electron scattering on spin fluctuations induced by the kinematic interaction is described by a dynamical spin susceptibility with a continuous spectrum. The doping and temperature dependence of electron dispersions, spectral functions, the Fermi surface, and the coupling constant λ are studied in the hole-doped case. At low doping, an arc-type Fermi surface and a pseudogap in the spectral function close to the Brillouin zone boundary are observed. The text was submitted by the authors in English.     

Correlated insulated phase suggests bond order between band and mott insulators in two dimensions

We investigate the ground state phase diagram of the half-filled repulsive Hubbard model in two dimensions in the presence of a staggered potential Delta, the so-called ionic Hubbard model, using cluster dynamical mean-field theory. We find that for large Coulomb repulsion, U > Delta, the system is a Mott insulator (MI). For weak to intermediate values of Delta, on decreasing U, the Mott gap closes at a critical value Uc1(Delta) beyond which a correlated insulating phase with possible bond order is found. Further, this phase undergoes a first-order transition to a band insulator (BI) at Uc2(Delta) with a finite charge gap at the transition. For large Delta, there is a direct first-order transition from a MI to a BI with a single metallic point at the phase boundary.     

Pseudogap and antiferromagnetic correlations in the hubbard model

Using the dynamical cluster approximation and quantum Monte Carlo simulations we calculate the single-particle spectra of the Hubbard model with next-nearest neighbor hopping . In the underdoped region, we find that the pseudogap along the zone diagonal in the electron doped systems is due to long-range antiferromagnetic correlations. The physics in the proximity of (0, pi) is dramatically influenced by t' and determined by the short range correlations. The effect t' of on the low-energy angle-resolved photoemission spectroscopy spectra is weak except close to the zone edge. The short range correlations are sufficient to yield a pseudogap signal in the magnetic susceptibility and produce a concomitant gap in the single-particle spectra near (pi, pi/2), but not necessarily at a location in the proximity of the Fermi surface.     

Hubbard model on an anisotropic checkerboard lattice at finite temperatures: Magnetic and metal–insulator transitions

We study magnetic and Mott transitions of the Hubbard model on the geometrically frustrated anisotropic checkerboard lattice at half filling using cellular dynamical mean-field theory. Phase diagrams over a wide area of the parameter space are obtained by varying the interparticle interaction strength, geometric frustration strength, and temperature. Our results show that frustration and thermal fluctuations play a competing role against the interactions and in general favor a metallic phase without antiferromagnetic order. Due to their interplay, the system exhibits competition between antiferromagnetic insulator, antiferromagnetic metal, paramagnetic insulator, and paramagnetic metal phases in the intermediateinteraction regime. In the strong-interaction limit, which reduces to the Heisenberg model, our result is consistent with previous studies.     

Experimental observation of pseudogap in a modulation-doped Mott insulator: Sn/Si(111)-(√30×√30)R30°

Unusual quantum phenomena usually emerge upon doping Mott insulators. Using a molecular beam epitaxy system integrated with cryogenic scanning tunneling microscope, we investigate the electronic structure of a modulation-doped Mott insulator Sn/Si(111)-($\sqrt{3}\times \sqrt{3})R$30$^\circ$. In underdoped regions, we observe a universal pseudogap opening around the Fermi level, which changes little with the applied magnetic field and the occurrence of Sn vacancies. The pseudogap gets smeared out at elevated temperatures and alters in size with the spatial confinement of the Mott insulating phase. Our findings, along with the previously observed superconductivity at a higher doping level, are highly reminiscent of the electronic phase diagram in the doped copper oxide compounds.     

Disorder and pseudogap in strongly correlated systems: Phase diagram in the DMFT + Σ approach

The influence of disorder and pseudogap fluctuations on the Mott insulator-metal transition in strongly correlated systems has been studied in the framework of the generalized dynamic mean field theory (DMFT + Σ approach). Using the results of investigations of the density of states (DOS) and optical conductivity, a phase diagram (disorder-Hubbard interaction-temperature) is constructed for the paramagnetic Anderson-Hubbard model, which allows both the effects of strong electron correlations and the influence of strong disorder to be considered. Strong correlations are described using the DMFT, while a strong disorder is described using a generalized self-consistent theory of localization. The DOS and optical conductivity of the paramagnetic Hubbard model have been studied in a pseudogap state caused by antiferromagnetic spin (or charge) short-range order fluctuations with a finite correlation length, which have been modeled by a static Gaussian random field. The effect of a pseudogap on the Mott insulator-metal transition has been studied. It is established that, in both cases, the static Gaussian random field (related to the disorder or pseudogap fluctuations) leads to suppression of the Mott transition, broadening of the coexistence region of the insulator and metal phases, and an increase in the critical temperature at which the coexistence region disappears.     

Born effective charge reversal and metallic threshold state at a band insulator-Mott insulator transition

We study the quantum phase transition between a band (“ionic”) insulator and a Mott-Hubbard insulator, realized at a critical value in a bipartite Hubbard model with two inequivalent sites, whose on-site energies differ by an offset . The study is carried out both in D=1 and D=2 (square and honeycomb lattices), using exact Lanczos diagonalization, finite-size scaling, and Berry's phase calculations of the polarization. The Born effective charge jump from positive infinity to negative infinity previously discovered in D=1 by Resta and Sorella is confirmed to be directly connected with the transition from the band insulator to the Mott insulating state, in agreement with recent work of Ortiz et al. In addition, symmetry is analysed, and the transition is found to be associated with a reversal of inversion symmetry in the ground state, of magnetic origin. We also study the D=1 excitation spectrum by Lanczos diagonalization and finite-size scaling. Not only the spin gap closes at the transition, consistent with the magnetic nature of the Mott state, but also the charge gap closes, so that the intermediate state between the two insulators appears to be metallic. This finding, rationalized within Hartree-Fock as due to a sign change of the effective on-site energy offset for the minority spin electrons, underlines the profound difference between the two insulators. The band-to-Mott insulator transition is also studied and found in the same model in D=2. There too we find an associated, although weaker, polarization anomaly, with some differences between square and honeycomb lattices. The honeycomb lattice, which does not possess an inversion symmetry, is used to demonstrate the possibility of an inverted piezoelectric effect in this kind of ionic Mott insulator. Received 21 May 1999     

Mottness

We review several of the normal state properties of the cuprates in an attempt to establish an organizing principle from which pseudogap phenomena, broad spectral features, T-linear resistivity, and spectral weight transfer emerge. We first show that standard field theories with a single critical length scale cannot capture the T-linear resistivity as long as the charge carriers are critical. What seems to be missing is an additional length scale, which may or may not be critical. Second, we prove a generalised version of Luttinger’s theorem for a Mott insulator. In particular, we show that for Mott insulators, regardless of the spatial dimension, the Fermi surface of the non-interacting system is converted into a surface of zeros of the single-particle Green function when the underlying band structure has particle-hole symmetry. Only in the presence of particle-hole symmetry does the volume of the surface of zeros equal the particle density. The surface of zeros persists at finite doping and is shown to provide a framework from which pseudogaps, broad spectral features, spectral weight transfer on the Mott gap scale, and the additional length scale required to capture T-linear resistivity can be understood.     

Mott transition in the two-dimensional Hubbard model

Spectral properties of the two-dimensional Hubbard model near the Mott transition are investigated by using cluster perturbation theory. The Mott transition is characterized by freezing of the charge degrees of freedom in a single-particle excitation that leads continuously to the magnetic excitation of the Mott insulator. Various anomalous spectral features observed in cuprate high-temperature superconductors are explained in a unified manner as properties near the Mott transition.     

Optically driven Mott‐Hubbard systems out of thermodynamic equilibrium

We consider the Hubbard model at half filling, driven by an external, stationary laser field. This stationary, but periodic in time, electromagnetic field couples to the charge current, i.e. it induces an extra contribution to the hopping amplitude in the Hubbard Hamiltonian (photo‐induced hopping). We generalize the dynamical mean‐field theory (DMFT) for nonequilibrium with periodic‐in‐time external fields, using a Floquet mode representation and the Keldysh formalism. We calculate the non‐equilibrium electron distribution function, the density of states and the optical DC conductivity in the presence of the external laser field for laser frequencies above and below the Mott‐Hubbard gap. The results demonstrate that the system exhibits an insulator‐metal transition as the frequency of the external field is increased and exceeds the Mott‐Hubbard gap. This corresponds to photo‐induced excitations into the upper Hubbard band.     

Dielectric catastrophe at the Mott transition

We study the Mott transition as a function of interaction strength in the half-filled Hubbard chain with next-nearest-neighbor hopping t' by calculating the response to an external electric field using the density matrix renormalization group. The electric susceptibility chi diverges when approaching the critical point from the insulating side. We show that the correlation length xi characterizing this transition is directly proportional to fluctuations of the polarization and that chi approximately xi2. The critical behavior shows that the transition is infinite order for all t', whether or not a spin gap is present, and that hyperscaling holds.     

A cellular dynamical mean field theory approach to Mottness

We investigate the properties of a strongly correlated electron system in the proximity of a Mott insulating phase within the Hubbard model, using a cluster generalization of the dynamical mean field theory. We find that Mottness is intimately connected with the existence in momentum space of a surface of zeros of the single particle Green’s function. The opening of a Mott-Hubbard gap at half filling and the opening of a pseudogap at finite doping are necessary elements for the existence of this surface. At the same time, the Fermi surface may change topology or even disappear. Within this framework, we provide a simple picture for the appearance of Fermi arcs. We identify the strong short-range correlations as the source of these phenomena and we identify the cumulant as the natural irreducible quantity capable of describing this short-range physics. We develop a new version of the cellular dynamical mean field theory based on cumulants that provides the tools for a unified treatment of general lattice Hamiltonians.     

Collective excitations and the nature of Mott transition in undoped gapped graphene

The particle-hole continuum (PHC) for massive Dirac fermions provides an unprecedented opportunity for the formation of two collective split-off states, one in the singlet and the other in the triplet (spin-1) channel, when the short-range interactions are added to the undoped system. Both states are close in energy and are separated from the continuum of free particle-hole excitations by an energy scale of the order of the gap parameter Δ. They both disperse linearly with two different velocities, reminiscent of spin-charge separation in Luttinger liquids. When the strength of Hubbard interactions is stronger than a critical value, the velocity of singlet excitation, which we interpret as a charge composite boson, becomes zero and renders the system a Mott insulator. Beyond this critical point the low-energy sector is left with a linearly dispersing triplet mode-a characteristic of a Mott insulator. The velocity of the triplet mode at the Mott criticality is twice the velocity of the underlying Dirac fermions. The phase transition line in the space of U and Δ is in qualitative agreement with our previous dynamical mean field theory calculations.     

Charge gaps and quasiparticle bands of the ionic Hubbard model

The ionic Hubbard model on a cubic lattice is investigated using analytical approximations, the DMFT and Wilsons renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to dominate all energies, the formation of correlated bands is described. The corresponding partial spectral weights and local densities of states show the characteristic features, of a hybridized-band structure as appropriate for the regime at small U, which at half-filling is known as a band insulator. In particular, a narrow charge gap is obtained at half-filling, and the distribution of spectral quasi-particle weight reflects the fundamental hybridization mechanism of the model.