Band Hubbard Model Research Articles

Unified intermediate coupling description of pseudogap and strange metal phases of cuprates

A one band Hubbard model with intermediate coupling is shown to describe the two most important unusual features of a normal state: linear resistivity strange metal and the pseudogap. Both the spectroscopic and transport properties of the cuprates are considered on the same footing by employing a relatively simple postgaussian approximation valid for the intermediate couplings $U/t=1.5-4$ in relevant temperatures $T>100{\rm K}.$ In the doping range $\ p=0.1-0.3$, the value of $U$ is smaller than that in the parent material. For a smaller doping, especially in the Mott insulator phase, the coupling is large compared to the effective tight binding scale and a different method is required. This scenario provides an alternative to the paradigm that the coupling should be strong, say $U/t>6$, in order to describe the strange metal. We argue that to obtain phenomenologically acceptable underdoped normal state characteristics like $T^{\ast }$, pseudogap values, and spectral weight distribution, a large value of $U$ is detrimental. Surprisingly the resistivity in the above temperature range is linear $\rho =\rho_{0}+\alpha \frac{m^{\ast }}{e^{2}n\hbar }T$ with the "Planckian" coefficient $\alpha $ of order one.

Mottness in two-dimensional van der Waals Nb3X8 monolayers (X=Cl,Br,andI)

We investigate strong electron-electron correlation effects on two-dimensional van der Waals materials ${\mathrm{Nb}}_{3}{X}_{8} (X=\mathrm{Cl},\mathrm{Br},\phantom{\rule{0.28em}{0ex}}\text{and}\phantom{\rule{0.28em}{0ex}}\mathrm{I})$. We find that the monolayers ${\mathrm{Nb}}_{3}{X}_{8}$ are ideal systems close to the strong correlation limit. They can be described by a half-filled single band Hubbard model in which the ratio between the Hubbard, $U$, and the bandwidth, $W, U/W\ensuremath{\approx}5--10$. Both Mott and magnetic transitions of the material are calculated by the slave boson mean-field theory. Doping the Mott state, a ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}+i{d}_{xy}$ superconducting pairing instability is found. We also construct a tunable bilayer Hubbard system for two sliding ${\mathrm{Nb}}_{3}{X}_{8}$ layers. The bilayer system displays a crossover between the band insulator and Mott insulator.

Unconventional ferroelectricity in half-filling states of antiparallel stacking of twisted WSe<sub>2</sub>

<p indent="0mm">We report on emergence of an abnormal electronic polarization in twisted double bilayer WSe₂ in antiparallel interface stacking geometry, where local centrosymmetry of atomic registries at the twist interface does not favor the spontaneous electronic polarizations as recently observed in the parallel interface stacking geometry. The unconventional ferroelectric behaviors probed by electronic transport measurement occur at half filling insulating states at <sc>1.5 K</sc> and gradually disappear at about <sc>40 K.</sc> Single band Hubbard model based on the triangular moiré lattice and the interlayer charge transfer controlled by insulating phase transition are proposed to interpret the formation of electronic polarization states near half filling in twisted WSe₂ devices. Our work highlights the prominent role of many-body electronic interaction in fostering novel quantum states in moiré-structured systems.

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.

Proximity-driven ferromagnetism and superconductivity in the triangular Rashba-Hubbard model

Bilayer Moir\'e structures are a highly tunable laboratory to investigate the physics of strongly correlated electron systems. Moir\'e transition metal dichalcogenides at low-energies, in particular, are believed to be described by a single narrow band Hubbard model on a triangular lattice with spin-orbit coupling. Motivated by recent experimental evidence for superconductivity in twisted bilayer materials, we investigate the possible superconducting pairings in a two-dimensional single band Rashba-Hubbard model. Using a random-phase approximation in the presence of nearest and next-nearest neighbor hopping, we analyze the structure of spin fluctuations and the symmetry of the superconducting gap function. We show that Rashba spin-orbit coupling favors ferromagnetic fluctuations which strengthen triplet superconductivity. If parity is violated due to the absence of spatial inversion symmetry, singlet (d-wave) and triplet (p-wave) channels of superconductivity will be mixed. Moreover, we show that time-reversal symmetry can be spontaneously broken leading to a chiral superconducting state. Finally, we consider quasiparticle interference as a possible experimental technique to observe the superconducting gap symmetry.

Data-driven dynamical mean-field theory: An error-correction approach to solve the quantum many-body problem using machine learning

Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials, which are poorly described at lower levels of theory. Such embedding approaches are computationally demanding on classical computing architectures, and hence remain restricted to small systems, which limits the scope of applicability without exceptional computational resources. Here we outline a data-driven machine learning process for solving the Anderson Impurity Model (AIM) - the central component of DMFT calculations. The key advance is the use of an ensemble error-correction approach to generate fast and accurate solutions of AIM. An example calculation of the Mott transition using DMFT in the single band Hubbard model is given as an example of the technique, and is validated against the most accurate available method. This new approach is called data-driven dynamical mean-field theory (\textbf{d$^{3}$MFT}).

T−J model on the effective brick-wall lattice for the recently discovered high-temperature superconductor Ba2CuO3+δ

Layered copper oxides have highest superconducting transition temperatures at ambient pressure. Its mechanism remains a grand challenge in condensed matter physics. The essential physics lying in 2-dimensional copper-oxygen layers is well described by a single band Hubbard model or its strong coupling limit t-J model in 2-dimensional square lattice. Recently discovered high temperature superconductor Ba$_2$CuO$_{3+\delta}$ with $\delta \sim 0.2$ has different crystal structure with large portion of in-plane oxygen vacancies. We observe that an oxygen vacancy breaks the bond of its two neighboring copper atoms, and propose ordered vacancies in Ba$_2$CuO$_{3+\delta}$ lead to extended t-J model on an effective brick-wall lattice. For the nearest neighbor hopping, the brick-wall model can be mapped onto t-J model on honeycomb lattice. Our theory explains the superconductivity of Ba$_2$CuO$_{3+\delta}$ at high charge carrier density, and predict a time reversal symmetry broken pairing state.

Off-shell effective energy theory: A unified treatment of the Hubbard model from d=1 to d=∞

Here we propose an exact formalism, off-shell effective energy theory (OET), which provides a thermodynamic description of a generic quantum Hamiltonian. The OET is based on a partitioning of the Hamiltonian and a corresponding density matrix ansatz constructed from an off-shell extension of the equilibrium density matrix; and there are dual realizations based on a given partitioning. To approximate OET, we introduce the central point expansion (CPE), which is an expansion of the density matrix ansatz, and we renormalize the CPE using a standard expansion of the ground state energy. We showcase the OET for the one band Hubbard model in d=1, 2, and $\infty$, using a partitioning between kinetic and potential energy, yielding two realizations denoted as $\mathcal{K}$ and $\mathcal{X}$. OET shows favorable agreement with exact or state-of-the-art results over all parameter space, and has a negligible computational cost. Physically, $\mathcal{K}$ describes the Fermi liquid, while $\mathcal{X}$ gives an analogous description of both the Luttinger liquid and the Mott insulator. Our approach should find broad applicability in lattice model Hamiltonians, in addition to real materials systems.

Theory of triangular lattice quasi-one-dimensional charge-transfer solids

Recent investigations of the magnetic properties and the discovery of superconductivity in quasi-one-dimensional triangular lattice organic charge-transfer solids have indicated the severe limitations of the effective 1/2-filled band Hubbard model for these and related systems. Our computational studies of these materials within a 1/4-filled band Hubbard model in which the organic monomer molecules, and not their dimers, constitute the sites of the Hamiltonian are able to reproduce the experimental results. We ascribe the spin gap transition in kappa-(BEDT-TTF)_2B(CN)_4 to the formation of a two-dimensional paired-electron crystal and make the testable prediction that the spin gap will be accompanied by charge-ordering and period doubling in two directions. We find enhancement of the long-range component of superconducting pairing correlations by the Hubbard repulsive interaction for band parameters corresponding to kappa-(BEDT-TTF)_2CF_3SO_3. The overall results strongly support a valence bond theory of superconductivity we have proposed recently.

Theory of angle-dependent marginal Fermi liquid self-energy and its existence at all dopings in cuprates

Various angle-dependent measurements in hole-doped cuprates suggested that non-Fermi liquid (NFL) and Fermi-liquid (FL) self-energies coexist in the Brillouin zone. Moreover, it is also found that NFL self-energies survive up to the overdoped region where the resistivity features a global FL-behavior. To address this problem, we compute the momentum dependent self-energy from a single band Hubbard model. The self-energy is calculated self-consistently by using a momentum-dependent density-fluctuation (MRDF) method. One of our main results is that the computed self-energy exhibits a marginal-FL (MFL)-like frequency dependence only in the antinodal region, and FL-like behavior elsewhere at all dopings. The MFL self-energy stems from the fluctuations between the itinerant and localized densities—a result that appears when self-energy is calculated self-consistently and features an intermediate coupling behavior of cuprates. We also calculate the DC conductivity by including the full momentum dependent self-energy. We find that the resistivity-temperature exponent n becomes 1 near the optimal doping, while the MFL self-energy occupies largest momentum-space volume. Surprisingly, even in the NFL state near the optimal doping, the nodal region contains FL-like self-energies; while in the under- and over-dopings (), the antinodal region remains NFL-like. These results highlight the non-local correlation physics in cuprates and in other similar intermediately correlated materials, where a direct link between the microscopic single-particle spectral properties and the macroscopic transport behavior can not be well established.

Magnetic phase transitions and unusual antiferromagnetic states in the Hubbard model

Ground state magnetic phase diagrams of the square and simple cubic lattices are investigated for the narrow band Hubbard model within the slave-boson approach by Kotliar and Ruckenstein. The transitions between saturated (half-metallic) and non-saturated ferromagnetic phases as well as similar transition in antiferromagnetic (AFM) state are considered in the three-dimensional case. Two types of saturated antiferromagnetic state with different concentration dependences of sublattice magnetization are found in the two-dimensional case in the vicinity of half-filling: the state with a gap between AFM subbands and AFM state with large electron mass. The latter state is hidden by the phase separation in the finite-U case.

Antiferromagnetism in the Hubbard model using a cluster slave-spin method

The cluster slave-spin method is introduced to systematically investigate the solutions of the Hubbard model including the symmetry-broken phases. In this method, the electron operator is factorized into a fermioninc spinon describing the physical spin and a slave-spin describing the charge fluctuations. Following the $U(1)$ formalism derived by Yu and Si [Phys. Rev. B 86, 085104 (2012)], it is shown that the self-consistent equations to explore various symmetry-broken density wave states can be constructed in general with a cluster of multiple slave-spin sites. We employ this method to study the antiferromagnetic (AFM) state in the single band Hubbard model with the two and four-site clusters of slave spins. While the Hubbard gap, the charge gap due to the doubly-occupied states, scales with the Hubbard interaction $U$ as expected, the AFM gap $\Delta$, the gap in the spinon dispersion in the AFM state, exhibits a crossover from the weak to strong-coupling behaviors as $U$ increases. Our cluster slave-spin method reproduces not only the traditional mean-field behavior of $\Delta \sim U$ in the weak-coupling limit, but also the behavior of $\Delta \sim t^2/U$ predicted by the superexchange mechanism in the strong coupling limit. In addition, the holon-doublon correlator as functions of $U$ and doping $x$ is also computed, which exhibits a strong tendency toward the holon-doublon binding in the strong coupling regime. We further show that the quasiparticle weight obtained by the cluster slave-spin method is in a good agreement with the generalized Gutzwiller approximation in both AFM and paramagnetic states, and the results can be improved beyond the generalized Gutzwiller approximation as the cluster is enlarged from a single site to 4 sites. Our results demonstrate that the cluster slave-spin method can be a powerful tool to systematically investigate the strongly correlated system.

Local moment approach as a quantum impurity solver for the Hubbard model

The local moment approach (LMA) has presented itself as a powerful semi-analytical quantum impurity solver (QIS) in the context of the dynamical mean-field theory (DMFT) for the periodic Anderson model and it correctly captures the low energy Kondo scale for the single impurity model, having excellent agreement with the Bethe ansatz and numerical renormalization group results. However, the most common correlated lattice model, the Hubbard model, has not been explored well within the LMA+DMFT framework beyond the insulating phase. Here in our work, within the framework we attempt to complete the phase diagram of the single band Hubbard model at zero temperature. Our formalism is generic to any particle filling and can be extended to finite temperature. We contrast our results with another QIS, namely the iterated perturbation theory (IPT) and show that the second spectral moment sum-rule improves better as the Hubbard interaction strength grows stronger in LMA, whereas it severely breaks down after the Mott transition in IPT. We also show that, in the metallic phase, the low-energy scaling of the spectral density leads to universality which extends to infinite frequency range at infinite correlation strength (strong-coupling). At large interaction strength, the off half-filling spectral density forms a pseudogap near the Fermi level and filling-controlled Mott transition occurs as one approaches the half-filling. Finally we study optical properties and find universal features such as absorption peak position governed by the low-energy scale and a doping independent crossing point, often dubbed as the "isosbestic point" in experiments.

Edge magnetization in Bernal-stacked trilayer zigzag graphene nanoribbons

We have used a tight-binding Hamiltonian of an ABA-stacked trilayer zigzag graphene nanoribbon with β-alignment edges to study the edge magnetizations. Our model includes the effect of the intralayer next-nearest-neighbor hopping, the interlayer hopping responsible for the trigonal warping and the interaction between electrons, which is considered by a single band Hubbard model in the mean field approximation. Firstly, in the neutral system we analyzed the two magnetic states in which both edge magnetizations reach their maximum value; the first one is characterized by an intralayer ferromagnetic coupling between the magnetizations at opposite edges, whereas in the second state that coupling is antiferromagnetic. The band structure, the location of the edge-state bands and the local density of states resolved in spin are calculated in order to understand the origins of the edge magnetizations. We have also introduced an electron doping so that the number of electrons in the ribbon unit cell is higher than in neutral case. As a consequence, we have obtained magnetization steps and charge accumulation at the edges of the sample, which are caused by the edge-state flat bands.

Reliability of the one-crossing approximation in describing the Mott transition

We assess the reliability of the one-crossing approximation (OCA) approach in a quantitative description of the Mott transition in the framework of the dynamical mean field theory (DMFT). The OCA approach has been applied in conjunction with DMFT to a number of heavy-fermion, actinide, transition metal compounds and nanoscale systems. However, several recent studies in the framework of impurity models pointed out serious deficiencies of OCA and raised questions regarding its reliability. Here we consider a single band Hubbard model on the Bethe lattice at finite temperatures and compare the results of OCA to those of a numerically exact quantum Monte Carlo (QMC) method. The temperature-local repulsion U phase diagram for the particle-hole symmetric case obtained by OCA is in good agreement with that of QMC, with the metal–insulator transition captured very well. We find, however, that the insulator to metal transition is shifted to higher values of U and, simultaneously, correlations in the metallic phase are significantly overestimated. This counter-intuitive behaviour is due to simultaneous underestimations of the Kondo scale in the metallic phase and the size of the insulating gap. We trace the underestimation of the insulating gap to that of the second moment of the high-frequency expansion of the impurity spectral density. Calculations of the system away from the particle-hole symmetric case are also presented and discussed.

Effect of interaction and temperature on quantum phase transition in anisotropic square-octagon lattice**Project supported by the National Natural Science Foundation of China (Grant Nos. 11174169, 11234007, and 51471093).

We investigate the effect of interaction, temperature, and anisotropic parameter on the quantum phase transitions in an anisotropic square-octagon lattice with fermions under the framework of the single band Hubbard model through using the combination of cellular dynamical mean field theory and a continuous time Monte Carlo algorithm. The competition between interaction and temperature shows that with the increase of the anisotropic parameter, the critical on-site repulsive interaction for the metal–insulator transition increases for fixed temperature. The interaction–anisotropic parameter phase diagram reveals that with the decrease of temperature, the critical anisotropic parameter for the Mott transition will increase for fixed interaction cases.

Absence of a quantum limit to charge diffusion in bad metals

Good metals are characterised by diffusive transport of coherent quasi-particle states and the resistivity is much less than the Mott-Ioffe-Regel (MIR) limit, $\frac{ha}{e^{2}}$, where $a$ is the lattice constant. In bad metals, such as many strongly correlated electron materials, the resistivity exceeds the Mott-Ioffe-Regel limit and the transport is incoherent in nature. Hartnoll, loosely motivated by holographic duality (AdS/CFT correspondence) in string theory, recently proposed a lower bound to the charge diffusion constant, $D \gtrsim \hbar v_{F}^{2}/(k_{B}T)$, in the incoherent regime of transport, where $v_F$ is the Fermi velocity and $T$ the temperature. Using dynamical mean field theory (DMFT) we calculate the charge diffusion constant in a single band Hubbard model at half filling. We show that in the strongly correlated regime the Hartnoll's bound is violated in the crossover region between the coherent Fermi liquid region and the incoherent (bad metal) local moment region. The violation occurs even when the bare Fermi velocity $v_F$ is replaced by its low temperature renormalised value, $v_F^*$.The bound is satisfied at all temperatures in the weakly and moderately correlated systems as well as in strongly correlated systems in the high temperature region where the resistivity is close to linear in temperature. Our calculated charge diffusion constant, in the incoherent regime of transport, also strongly violates a proposed quantum limit of spin diffusion, $D_{s} \sim 1.3 \hbar/m$, where $m$ is the fermion mass, experimentally observed and theoretically calculated in a cold degenerate Fermi gas in the unitary limit of scattering.

Correlation between Lanczos Method and Exact Diagonalisation Method in the Study of Highly Correlated Electrons System

The ground state energy and wave function of the single band hubbard model on the one dimensional lattice is computed using the Lanczos methods. It is shown that the ground state energies obtained for different values of the interaction strength it, compare nicely with that obtained using the method of exact calculation.

Momentum Dependent Local-Ansatz with Hybrid Wavefunction from Weak to Strong Electron Correlations

The variational theory of momentum dependent local-ansatz (MLA) has been generalized by introducing a hybrid (HB) wavefunction as a starting wavefunction, whose potential can flexibly change from the Hartree–Fock type to the alloy-analogy type by varying a weighting factor from zero to one. Numerical results based on the half-filled band Hubbard model on the hypercubic lattice in infinite dimensions show up that the new wavefunction yields the ground-state energy lower than that of the Gutzwiller wavefunction (GW) in the whole Coulomb interaction regime. Calculated double occupation number is smaller than the result of the GW in the weak Coulomb interaction regime, and remains finite in the strong regime. Furthermore, the momentum distribution shows a distinct momentum dependence, which is qualitatively different from that of the GW.

Electron Interaction at Low Filling in Two Dimensions Using a Simplification of the Modified Lanczos Technique

In this paper, a detailed study of the dynamics of the behavior of two electrons in two dimensions is carried out. Over the years, the Hubbard model has been heavily used as one of the standard models for the study of strongly correlated electron systems. Despite this, the mechanism of interaction of these electrons in two- dimensional systems is yet to be properly understood. Based on this clarity problem, a modification of the standard Lanczos algorithm which is slightly different, simpler and more analytical than that presented by Dagotto in his review paper is used in a concerted attempt to produce relevant results for the correlated ground state energies and wave functions and the behavior of the interacting pairs is explained with the aid of the well known single band Hubbard model. Hence this study has been able to develop, stabilize and utilize a simplified modification of the standard Lanczos technique. From results obtained, for large and positive values of u, interaction is repulsive while it is attractive for negative values of u. The wave function can be readily obtained at the end of each step of iteration.