One-band Hubbard Model Research Articles

The interplay between a pseudogap and superconductivity in a two-dimensional Hubbard model

Strongly correlated electrons systems may exhibit a variety of interesting phenomena, for instance, superconductivity and pseudogap, as is the case of cuprates and pnictides. In strongly correlated electron systems, it is considered essential to understand, not only the nature of the pseudogap, but also the relationship between superconductivity and the pseudogap. In order to address this question, in the present work, we investigated a one-band Hubbard model treated by the Green's function method within an n-pole approximation. In the strongly correlated regime, antiferromagnetic correlations give rise to nearly flat band regions in the nodal points of the quasiparticle bands. As a consequence, a pseudogap emerges at the antinodal points of the Fermi surface. The obtained results indicate that the same antiferromagnetic correlations responsible for a pseudogap, can also favor superconductivity, providing an increase in the superconducting critical temperature Tc.

Nanoscale phase separation in cuprate superconductors

Electronic inhomogeneities are nowadays a well established feature of high-temperature superconductors, most prominently exemplified by the observation of charge-ordered states in a large number of cuprate materials. In this contribution we review the particular contribution of the Stuttgart-Tartu-Cottbus group to this field, which has been largely stimulated by intense discussion with K. Alex Müller. The original scenario, which was based on the formation of a percolative electronic network, is substantiated by a microscopic analysis of the clustering of magnetic polarons within the one-band Hubbard model.

Connecting the one-band and three-band Hubbard models of cuprates via spectroscopy and scattering experiments

The one- and three-band Hubbard models which describe the electronic structure of cuprates indicate very different values of effective electronic parameters, such as the on-site Coulomb energy and the hybridization strength. In contrast, a comparison of electronic parameters of several cuprates with corresponding values from spectroscopy and scattering experiments indicates similar values in the three-band and cluster model calculations used to simulate experimental results. The Heisenberg exchange coupling $J$ obtained by a downfolding method in terms of the three-band parameters is used to carry out an optimization analysis consistent with $J$ from neutron scattering experiments for a series of cuprates. In addition, the effective one-band parameters $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{U}$ and $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{t}$ are described using the three-band parameters, thus revealing the hidden equivalence of the one- and three-band models. The ground-state singlet weights obtained from an exact diagonalization elucidates the role of Zhang-Rice singlets in the equivalence. The results provide a consistent method to connect electronic parameters obtained from spectroscopy and the three-band model with values of $J$ obtained from scattering experiments, band dispersion measurements, and the effective one-band Hubbard model.

Linear response functions respecting Ward-Takahashi identity and fluctuation-dissipation theorem within the GW approximation

Fundamental equalities, such as the Ward-Takahashi identity (WTI) and the fluctuation-dissipation theorem (FDT), are important in the calculation of the response functions, which are defined as the variations of physical quantities with respect to the external sources. In this paper, the formalism of calculating the response functions according to their original definitions is presented, based on the generalized $GW$ (GGW) method which was developed for the electronic systems including spin-dependent interaction. This formalism automatically ensures the FDT, and is theorectically proved to respect the WTI. By contrast, the commonly used random phase approximation (RPA) within the GGW method violates both the WTI and the FDT, and the Bethe-Salpeter equation (BSE) satisfies the WTI but does not fulfill the FDT. The validity of this methodology is demonstrated on the two-dimensional one-band Hubbard model, and the results show that our formalism makes significant improvements over the RPA formula. Due to the similar computational cost to the BSE, our formalism is expected to be applied to realistic materials.

Revisiting superconductivity in the extended one-band Hubbard model: Pairing via spin and charge fluctuations

The leading superconducting instabilities of the two-dimensional extended repulsive one-band Hubbard model within spin-fluctuation pairing theory depend sensitively on electron density, band, and interaction parameters. We map out the phase diagrams within a random-phase-approximation spin- and charge-fluctuation approach, and find that while ${B}_{1g}$ (${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$) and ${B}_{2g}$ (${d}_{xy}$) pairing dominates in the absence of repulsive longer-range Coulomb interactions ${V}_{\mathrm{NN}}$, the latter induces pairing in other symmetry channels, including, e.g., ${A}_{2g}$ ($g$-wave), nodal ${A}_{1g}$ (extended $s$-wave), or nodal ${E}_{u}$ ($p$-wave) spin-triplet superconductivity. At the lowest temperatures, transition boundaries in the phase diagrams between symmetry-distinct spin-singlet orders generate complex time-reversal symmetry broken superpositions. By contrast, we find that boundaries between singlet and triplet regions are characterized by first-order transitions. Finally, motivated by recent photoemission experiments, we have determined the influence of an additional explicitly attractive nearest-neighbor interaction, ${V}_{\mathrm{NN}}<0$, on the superconducting gap structure. Depending on the electronic filling, such an attraction boosts ${E}_{u}$ ($p$-wave) spin-triplet or ${B}_{1g}$ (${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$) spin-singlet ordering.

Fermi arcs from dynamical variational Monte Carlo

Variational Monte Carlo is a many-body numerical method that scales well with system size. It has been extended to study the Green function only recently by Charlebois and Imada [Phys. Rev. X 10, 041023 (2020)]. Here we generalize the approach to systems with open boundary conditions in the absence of translational invariance. Removing these constraints permits the application of embedding techniques like cluster perturbation theory (CPT). Using this approach we provide robust evidence of the existence of Fermi arcs in the one-band Hubbard model, an enduring problem in the physics of the pseudogap in cuprate high-temperature superconductors. We study the behavior of the Fermi surface and of the density of states as a function of hole doping for clusters of up to 64 sites, well beyond the reach of modern exact diagonalization solvers. We observe that the technique reliably captures the transition from a Mott insulator at half filling to a pseudogap, evidenced by the formation of Fermi arcs, and finally to a metallic state at large doping. The ability to treat large clusters with quantum cluster methods helps to minimize potential finite-size effects and enables the study of systems with long-range orders, which will help extend the reach of these already powerful methods and provide important insights on the nature of various strongly correlated many-electron systems, including the high-${\mathrm{T}}_{c}$ cuprate superconductors.

Ingredients for Generalized Models of κ-Phase Organic Charge-Transfer Salts: A Review

The families of organic charge-transfer salts κ-(BEDT-TTF)2X and κ-(BETS)2X, where BEDT-TTF and BETS stand for the organic donor molecules C10H8S8 and C10H8S4Se4, respectively, and X for an inorganic electron acceptor, have been proven to serve as a powerful playground for the investigation of the physics of frustrated Mott insulators. These materials have been ascribed a model character, since the dimerization of the organic molecules allows to map these materials onto a single band Hubbard model, in which the dimers reside on an anisotropic triangular lattice. By changing the inorganic unit X or applying physical pressure, the correlation strength and anisotropy of the triangular lattice can be varied. This has led to the discovery of a variety of exotic phenomena, including quantum-spin liquid states, a plethora of long-range magnetic orders in proximity to a Mott metal-insulator transition, and unconventional superconductivity. While many of these phenomena can be described within this effective one-band Hubbard model on a triangular lattice, it has become evident in recent years that this simplified description is insufficient to capture all observed magnetic and electronic properties. The ingredients for generalized models that are relevant include, but are not limited to, spin-orbit coupling, intra-dimer charge and spin degrees of freedom, electron-lattice coupling, as well as disorder effects. Here, we review selected theoretical and experimental discoveries that clearly demonstrate the relevance thereof. At the same time, we outline that these aspects are not only relevant to this class of organic charge-transfer salts, but are also receiving increasing attention in other classes of inorganic strongly correlated electron systems. This reinforces the model character that the κ-phase organic charge-transfer salts have for understanding and discovering novel phenomena in strongly correlated electron systems from a theoretical and experimental point of view.

Dynamic charge Kondo effect and a slave fermion approach to the Mott transition

Mott transition plays a key role in strongly correlated physics but its nature is not yet fully understood. Motivated by recent development of Schwinger boson approach for the Kondo lattice, we propose in this work a novel slave fermion algorithm to study the Mott transition. Upon local approximation, our method yields a phase diagram with a zero-temperature continuous (Mott) metal-insulator transition at finite Coulomb interaction $U$ for the half-filled one-band Hubbard model on a square lattice, and the resistivity exhibits a critical scaling around the quantum Widom line. We argue that the Mott transition may be associated with a dynamic charge Kondo effect of local degenerate doublon and holon states, causing sharp resonances on the doublon/holon and electron spectra. The transition is pushed to $U=0$ once intersite antiferromagnetic correlations are included, in agreement with exact numerical calculations. Our approach captures some essential features of the Mott transition and offers an alternative angle to view this important problem. It can be extended to study other correlated electron models with more complicated local interactions.

Particle-hole asymmetric lifetimes promoted by nonlocal spin and orbital fluctuations in SrVO3 monolayers

The two-dimensional nature of engineered transition-metal ultrathin oxide films offers a large playground of yet to be fully understood physics. Here, we study pristine ${\mathrm{SrVO}}_{3}$ monolayers that have recently been predicted to display a variety of magnetic and orbital orders. We find that nonlocal magnetic (orbital) fluctuations lead to a strong (weak to moderate) momentum differentiation in the self-energy, particularly in the scattering rate. In the one-band 2D Hubbard model, momentum selectivity on the Fermi surface (``$k={k}_{F}$'') is known to lead to pseudogap physics. Here instead, in the multiorbital case, we evidence a differentiation between momenta on the occupied (``$k<{k}_{F}$'') and the unoccupied side (``$k>{k}_{F}$'') of the Fermi surface. Based on the dynamical vertex approximation, and introducing a ``binaural fluctuation diagnostics'' tool, we advance the understanding of spectral signatures of nonlocal fluctuations. Our work calls to (re)examine ultrathin oxide films and interfaces with methods beyond dynamical mean-field theory and may point to correlation-enhanced thermoelectric effects.

Antiferromagnetism beyond the classical percolation threshold in the diluted half-filled one-band Hubbard model in three dimensions

We investigate the impact of site dilution by setting the on-site repulsion strength ($U$) to zero at a fraction of sites in the half-filled Hubbard model on a simple cubic lattice. We employ a semi-classical Monte-Carlo approach first to recover the zero dilution (undiluted $x=1$) properties, including $U$ dependence of insulator to metal crossover temperature scale $T^*$ and long-range staggered antiferromagnetic ordering temperature ($T_N$). For the non-perturbative regime of $U \sim$ bandwidth, we find a rapid suppression of $T^*$ with reducing $x$ from 1 to 0.7. However, $T_N$ remains unchanged in this dilution range, showing a weakening of the insulating state but not of the magnetic order. At $x \leq 0.7$, $T^*$ and $T_N$ coincide and are suppressed together with further increase in site-dilution. Finally, the system loses the magnetic order and the insulating state for $x=0.15$, significantly below the classical percolation threshold $x_p^{sc} (\sim 0.31$). We show that the induced moments on $U=0$ sites drive the magnetic order below the classical percolation limit by studying local moment systematics and finite-size analysis of magnetic order. At the end, we show that either increasing $U$ to large values or raising temperature beyond a $U$ dependent critical value, suppresses the induced local moments of the $U=0$ sites and recovers the classical percolation threshold.

Nonadiabatic Exchange-Correlation Potential for Strongly Correlated Materials in the Weak and Strong Interaction Limits

In this work, nonadiabatic exchange-correlation (XC) potentials for time-dependent density-functional theory (TDDFT) for strongly correlated materials are derived in the limits of strong and weak correlations. After summarizing some essentials of the available dynamical mean-field theory (DMFT) XC potentials valid for these systems, we present details of the Sham–Schluter equation approach that we use to obtain, in principle, an exact XC potential from a many-body theory solution for the nonequilibrium electron self-energy. We derive the XC potentials for the one-band Hubbard model in the limits of weak and strong on-site Coulomb repulsion. To test the accuracy of the obtained potentials, we compare the TDDFT results obtained with these potentials with the corresponding nonequilibrium DMFT solution for the one-band Hubbard model and find that the agreement between the solutions is rather good. We also discuss possible directions to obtain a universal XC potential that would be appropriate for the case of intermediate interaction strengths, i.e., a nonadiabatic potential that can be used to perform TDDFT analysis of nonequilibrium phenomena, such as transport and other ultrafast properties of materials with any strength of electron correlation at any value in the applied perturbing field.

Temperature and doping dependence of the singlet and triplet pair susceptibilities in the one-band Hubbard model based on the dynamical mean-field theory

The superconductivity in the one-band Hubbard model on a Bethe lattice is investigated on the basis of the dynamical mean-field theory (DMFT) in which the irreducible vertex function has no k-dependence and then only the s-wave superconductivities with the spin-singlet even-frequency and the spin-triplet odd-frequency pairings are possibly realized. We calculate the pair susceptibility by solving the Bethe-Salpeter equation with the use of the linearized DMFT and find that the spin-singlet pair susceptibility is suppressed by the on-site Coulomb interaction U especially for the region near the Mott transition. On the other hand, the spin-triplet pair susceptibility is apparently enhanced by U in the strong correlation regime at very low temperatures where the effective interaction for the triplet pairing is considered to be attractive and then the triplet superconductivity is expected to be realized.

Phase Diagram of Nickelate Superconductors Calculated by Dynamical Vertex Approximation

We review the electronic structure of nickelate superconductors with and without effects of electronic correlations. As a minimal model, we identify the one-band Hubbard model for the Ni 3dx2−y2 orbital plus a pocket around the A-momentum. The latter, however, merely acts as a decoupled electron reservoir. This reservoir makes a careful translation from nominal Sr-doping to the doping of the one-band Hubbard model mandatory. Our dynamical mean-field theory calculations, in part already supported by the experiment, indicate that the Γ pocket, Nd 4f orbitals, oxygen 2p, and the other Ni 3d orbitals are not relevant in the superconducting doping regime. The physics is completely different if topotactic hydrogen is present or the oxygen reduction is incomplete. Then, a two-band physics hosted by the Ni 3dx2−y2 and 3d3z2−r2orbitals emerges. Based on our minimal modeling, we calculated the superconducting Tc vs. Sr-doping x phase diagram prior to the experiment using the dynamical vertex approximation. For such a notoriously difficult to determine quantity as Tc, the agreement with the experiment is astonishingly good. The prediction that Tc is enhanced with pressure or compressive strain has been confirmed experimentally as well. This supports that the one-band Hubbard model plus an electron reservoir is the appropriate minimal model.

Multipoint Correlation Functions: Spectral Representation and Numerical Evaluation

The many-body problem is usually approached from one of two perspectives: the first originates from an action and is based on Feynman diagrams, the second is centered around a Hamiltonian and deals with quantum states and operators. The connection between results obtained in either way is made through spectral (or Lehmann) representations, well known for two-point correlation functions. Here, we complete this picture by deriving generalized spectral representations for multipoint correlation functions that apply in all of the commonly used many-body frameworks: the imaginary-frequency Matsubara and the real-frequency zero-temperature and Keldysh formalisms. Our approach separates spectral from time-ordering properties and thereby elucidates the relation between the three formalisms. The spectral representations of multipoint correlation functions consist of partial spectral functions and convolution kernels. The former are formalism independent but system specific; the latter are system independent but formalism specific. Using a numerical renormalization group (NRG) method described in the accompanying paper, we present numerical results for selected quantum impurity models. We focus on the four-point vertex (effective interaction) obtained for the single-impurity Anderson model and for the dynamical mean-field theory (DMFT) solution of the one-band Hubbard model. In the Matsubara formalism, we analyze the evolution of the vertex down to very low temperatures and describe the crossover from strongly interacting particles to weakly interacting quasiparticles. In the Keldysh formalism, we first benchmark our results at weak and infinitely strong interaction and then reveal the rich real-frequency structure of the DMFT vertex in the coexistence regime of a metallic and insulating solution.

Modified GW method in electronic systems

A modified $GW$ approximation to many-body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects the high-order connected correlation functions. A covariant (preserving the Ward identities due to the charge conservation) scheme for the two-body correlators is employed, which holds the relation between the charge correlator and the charge susceptibility. The method is tested on the two-dimensional one-band Hubbard model. The results are compared with exact diagonalization, the $GW$ approximation, the fluctuation-exchange (FLEX) theory, and determinantal Monte Carlo approach. The comparison for the (one-body) Green's function demonstrates that it is more precise in the strong-coupling regime (especially away from half filling) than the $GW$ and FLEX approximations, which have a similar complexity. More importantly, this method indicates a Mott-Hubbard gap as the Hubbard $U$ increases, whereas the $GW$ and FLEX methods fail. In addition, the charge correlator obtained from the covariant scheme not only holds the consistency of the static charge susceptibility, but also makes a significant improvement over the random phase approximation calculations.

Dynamical mean-field theory of the Anderson-Hubbard model with local and nonlocal disorder in tensor formulation

To explore correlated electrons in the presence of local and non-local disorder, the Blackman-Esterling-Berk method for averaging over off-diagonal disorder is implemented into dynamical mean-field theory using tensor notation. The impurity model combining disorder and correlations is solved using the recently developed fork tensor-product state solver, which allows one to calculate the single particle spectral functions on the real-frequency axis. In the absence of off-diagonal hopping, we establish exact bounds of the spectral function of the non-interacting Bethe lattice with coordination number $Z$. In the presence of interaction, the Mott insulating paramagnetic phase of the one-band Hubbard model is computed at zero temperature in alloys with site- and off-diagonal disorder. When the Hubbard $U$ parameter is increased, transitions from an alloy band-insulator through a correlated metal into a Mott insulating phase are found to take place.

Spin texture in a bilayer high-temperature cuprate superconductor

We investigate the possibility of spin texture in the bilayer cuprate superconductor $\rm Bi_2Sr_2CaCu_2O_{8+\delta}$ using cluster dynamical mean field theory (CDMFT). The one-band Hubbard model with a small interlayer hopping and a Rashba spin-orbit coupling is used to describe the material. The $d$-wave order parameter is not much affected by the presence of the Rashba coupling, but a small triplet component appears. We find a spin texture circulating in the same direction around $\mathbf{k}=(0,0)$ and $\mathbf{k}=(\pi,\pi)$ and stable against the superconducting phase. The amplitude of the spin structure, however, is strongly affected by the pseudogap phenomenon, more so than the spectral function itself.

Uncovering double-stripe and plaquette antiferromagnetic states in the one-band Hubbard model on a frustrated square lattice

Groundstate magnetism of the one-band Hubbard model on the frustrated square lattice where both nearest-neighbour t 1 and next-nearest-neighbour t 2 hoppings are considered at half-filling are revisited within mean field approximation. Two new magnetic phases are detected at intermediate strength of Hubbard U and relative strong frustration of t 2/t 1, named double-stripe and plaquette antiferromagnetic states, both of which are metallic and stable even at finite temperature and electron doping. The nature of the phase transitions between different phases and the properties of the two new states are analyzed in detail. Our results of various magnetic states emerging from geometric frustration in the minimal model suggests that distinct antiferromagnetism observed experimentally in the parent states of two high-T c superconducting families, i.e. cuprates and iron-based superconductors, may be understood from a unified microscopic origin, irrespective of orbital degrees of freedom, or hoppings further than next-nearest neighbor, etc.

Breakdown of charge homogeneity in the two-dimensional Hubbard model: Slave-boson study of magnetic order

We study the two-dimensional one-band Hubbard model on the square lattice through the spin rotation invariant Kotliar-Ruckenstein slave-boson method, with an emphasis on the electron-doped regime. The phase diagram determined within mean field approximation reveals three different magnetically ordered phases separated by first-order transitions, and a wide instability region as indicated by a negative compressibility. We show that this conundrum of the unstable mean field domain is resolved by spatially mixed phases of neighboring stable states. We also find charge density wave type instabilities in the antiferromagnetically ordered (AFM) state at wave vectors commensurate with the doping. The corresponding charge and spin density response functions are calculated from a Gaussian fluctuations formalism about a magnetic saddle point, for which we provide a detailed derivation. Further, we present density and spin excitation spectra in the AFM phase, allowing for a quantitative calculation of the spin wave parameters, the gap in the longitudinal spin excitation spectrum, and the density excitations in the upper Hubbard band.

Charge- and pair-density-wave orders in the one-band Hubbard model from dynamical mean field theory

We study the charge-density-wave order and its competition with superconductivity in the one-band Hubbard model for high-$T_c$ superconducting cuprates. We use cluster dynamical mean field theory (CDMFT) at $T=0$. The one-band Hubbard model only contains copper atoms, and a physical charge-density-wave with charge excesses located on the oxygen atoms manifests itself as a bond-density-wave (BDW) within this context. It arises purely out of local correlation effects and also leads to a $s'$-wave pair-density-wave in the presence of $d$-wave superconductivity. The $d$-wave BDW is suppressed on increasing $U$ and is favored on increasing the magnitude of the second-neighbor hopping $t'$. Further, the $d$-wave BDW order is weakened when in competition with superconductivity, as seen in experiments. Additionally it behaves quite differently on varying $U$ in the superconducting state compared to the normal state.