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arXiv:1110.1392 · Scientific Reports

Pseudogap temperature as a Widom line in doped Mott insulators

G. Sordi, P. Sémon, Kristjan Haule, A.–M. S. Tremblay

Published Jul 31, 2012• 102 citations
arXivHTMLPDF

Abstract

The pseudogap refers to an enigmatic state of matter with unusual physical properties found below a characteristic temperature T* in hole-doped high-temperature superconductors. Determining T* is critical for understanding this state. Here we study the simplest model of correlated electron systems, the Hubbard model, with cluster dynamical mean-field theory to find out whether the pseudogap can occur solely because of strong coupling physics and short nonlocal correlations. We find that the pseudogap characteristic temperature T* is a sharp crossover between different dynamical regimes along a line of thermodynamic anomalies that appears above a first-order phase transition, the Widom line. The Widom line emanating from the critical endpoint of a first-order transition is thus the organizing principle for the pseudogap phase diagram of the cuprates. No additional broken symmetry is necessary to explain the phenomenon. Broken symmetry states appear in the pseudogap and not the other way around.

DOI
10.1038/srep00547

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The pseudogap refers to an enigmatic state of matter with unusual physical properties found below a characteristic temperature T* in hole-doped high-temperature superconductors. Determining T* is critical for understanding this state. Here we study the simplest model of correlated electron systems, the Hubbard model, with cluster dynamical mean-field theory to find out whether the pseudogap can occur solely because of strong coupling physics and short nonlocal correlations. We find that the pseudogap characteristic temperature T* is a sharp crossover between different dynamical regimes along a line of thermodynamic anomalies that appears above a first-order phase transition, the Widom line. The Widom line emanating from the critical endpoint of a first-order transition is thus the organizing principle for the pseudogap phase diagram of the cuprates. No additional broken symmetry is necessary to explain the phenomenon. Broken symmetry states appear in the pseudogap and not the other way around.
The phase diagram of hole-doped high-temperature superconductors remains puzzling. A state of matter with unusual physical properties, dubbed pseudogap, is found below a characteristic temperature T∗T^*T∗ in a doped Mott insulator. Since the superconducting state is born out of the pseudogap over much of the phase diagram, the nature of the pseudogap is a fundamental issue in the field and it is under intense theoretical and experimental scrutiny. In many cases, it is not even clear whether T∗T^*T∗ is a crossover or a phase transition. Here we show, by constructing the normal-state phase diagram of the archetypal model of strongly correlated electron systems, that T∗T^*T∗ is a crossover line above a critical endpoint, while below that point it is a first-order phase transition between two metallic phases, one with a pseudogap and one without. Thus T∗T^*T∗ appears in a new light: it is an unexpected example of a phenomenon observed in fluids, namely a sharp crossover between different dynamical regimes along a line of thermodynamic anomalies that appears above a first-order phase transition, the Widom line. Our findings thus suggest that the critical point of a first-order transition can be the organizing principle for the rich behavior of the normal state of the cuprates.
Superconductivity in the cuprates exhibits many unusual features. We study the two-dimensional Hubbard model with plaquette dynamical mean-field theory to address these unusual features and relate them to other normal-state phenomena, such as the pseudogap. Previous studies with this method found that upon doping the Mott insulator at low temperature a pseudogap phase appears. The low-temperature transition between that phase and the correlated metal at higher doping is first-order. A series of crossovers emerge along the Widom line extension of that first-order transition in the supercritical region. Here we show that the highly asymmetric dome of the dynamical mean-field superconducting transition temperature Tc(d), the maximum of the condensation energy as a function of doping, the correlation between maximum Tc(D) and normal-state scattering rate, the change from potential-energy driven to kinetic-energy driven pairing mechanisms can all be understood as remnants of the normal state first-order transition and its associated crossovers that also act as an organizing principle for the superconducting state.
High-temperature superconductivity emerges upon doping a state of matter that is insulating because of interactions. A widely studied model considers one orbital per CuO2{\mathrm{CuO}}_{2}CuO2​ unit cell on a square lattice with a strong intraorbital repulsion that leads to a so-called Mott-Hubbard insulator. Here we solve a model that takes into account, within each unit cell, two oxygen orbitals where there is no electron-electron repulsion and a copper orbital with strong electron-electron repulsion. The insulating phase is a so-called charge-transfer insulator, not a Mott-Hubbard insulator. Using cluster dynamical mean-field theory with continuous-time quantum Monte Carlo as an impurity solver and 12 atoms per cluster, we report the normal and superconducting phase diagram of this model as a function of doping, interaction strength, and temperature. As expected, the three-orbital model is consistent with the experimental observation that doped holes are located predominantly on oxygens, a result that goes beyond the one-orbital model. Nevertheless, the phase boundary between pseudogap and correlated metal, the Widom line, and the origin of the pairing energy (kinetic vs potential) are similar to the one-orbital model, demonstrating that these are emergent phenomena characteristic of doped Mott insulators, independently of many microscopic details. Broader implications are discussed.
The Mott transition is observed experimentally in materials that are magnetically frustrated so that long-range order does not hide the Mott transition at finite temperature. The Hubbard model on the triangular lattice at half filling is a paradigmatic model to study the interplay of interactions and frustration on the normal-state phase diagram. We use the dynamical cluster approximation with continuous-time auxiliary-field quantum Monte Carlo to solve this model for 1-, 4-, 6-, 12-, and 16-site clusters with detailed analysis performed for the 6-site cluster. We show that (a) for every cluster there is an inflection point in the double occupancy as a function of interaction, defining a Widom line that extends above the critical point of the first-order Mott transition; (b) the presence of this line and the cluster size dependence argue for the observability of the Mott transition at finite temperature in the thermodynamic limit; and (c) the loss of spectral weight in the metal-to-Mott-insulator transition as a function of temperature and for strong interactions is momentum dependent, the hallmark of a pseudogap. That pseudogap spans a large region of the phase diagram near the Mott transition.
Recent experiments on cuprates show that as a function of doping, the normal-state specific heat sharply peaks at the doping ${\ensuremath{\delta}}^{*}$, where the pseudogap ends at low temperature. This finding is taken as the thermodynamic signature of a quantum critical point, whose nature has not yet been identified. Here we present calculations for the two-dimensional Hubbard model in the doped Mott insulator regime, which indicate that the specific heat anomaly can arise from the finite-temperature critical end point of a first-order transition between a pseudogap phase with dominant singlet correlations and a metal. As a function of doping at the temperature of the end point, the specific heat diverges. Upon increasing temperature, the peak becomes broader. The diverging correlation length is associated with uniform density fluctuations. No broken symmetries are needed. These anomalies also occur at half-filling as a function of interaction strength, and are relevant for organic superconductors and ultracold atoms.
Asymptotically close to critical end points of first-order transitions, maxima in thermodynamic quantities occur along a line called the Widom line, a concept first introduced in classical fluids. This concept has been extended to strongly correlated electronic fluids in the context of the Mott transition. Namely, upon increasing interaction strength in the Hubbard model at half filling, one finds a first-order Mott metal-insulator transition with a critical end point at high temperature, above which several crossover lines are observable. Using the dynamical cluster approximation for the triangular-lattice Hubbard model, we compute the Frenkel line, a concept borrowed from classical fluids, which is used to define a sharp crossover between the pseudogap and the correlated Fermi liquid. The Frenkel line in the electron fluid is defined by the appearance of backscattering upon entering the pseudogap. The signature of backscattering is the existence of a negative value in the time-domain optical conductivity. The Frenkel line extends to high temperatures.