Within the Composite Operator Method (COM), we report the solution of the Emery model (also known as p-d or three band model), which is relevant for the cuprate high-Tc superconduc- tors. We also discuss the relevance of the often-neglected direct oxygen-oxygen hopping for a more accurate, sometimes unique, description of this class of materials. The benchmark of the solution is performed by comparing our results with the available quantum Monte Carlo ones. Both single- particle and thermodynamic properties of the model are studied in detail. Our solution features a metal-insulator transition at half filling. The resulting metal-insulator phase diagram agrees qual- itatively very well with the one obtained within Dynamical Mean-Field Theory. We discuss the type of transition (Mott-Hubbard (MH) or charge-transfer (CT)) for the microscopic (ab-initio) parameter range relevant for cuprates getting, as expected a CT type. The emerging single-particle scenario clearly suggests a very close relation between the relevant sub-bands of the three- (Emery) and the single- band (Hubbard) models, thus providing an independent and non-perturbative proof of the validity of the mapping between the two models for the model parameters optimal to describe cuprates. Such a result confirms the emergence of the Zhang-Rice scenario, which has been recently questioned. We also report the behavior of the specific heat and of the entropy as functions of the temperature on varying the model parameters as these quantities, more than any other, depend on and, consequently, reveal the most relevant energy scales of the system.
Beyond the conventional Emery model: crucial role of long-range hopping for cuprate superconductivity
TU Wien（维也纳工业大学）；Max-Planck-Institut für Festkörperforschung（马克斯·普朗克固体研究所）；Northwest University（西北大学）；Friedrich-Alexander-Universität Erlangen/Nürnberg（埃尔朗根-纽伦堡大学）；University of Iceland（冰岛大学）；Università di Trieste（的里雅斯特大学）
Correlated-electron theories of superconductivity in layered cuprates often start from the premise of a gapped spin-liquid phase proximate to the superconducting state. This assumption is justified based on analytical and numerical demonstrations of a superconducting Luther-Emery phase in the doped 2-leg one-band Hubbard ladder, and the perceived analogy between coupled ladders and the two dimensional CuO2 layer. We demonstrate from accurate density matrix renormalization group studies the absence of the superconducting Luther-Emery phase in the doped 2-leg three-band ladder consisting of both…
Short-range antiferromagnetic correlations are known to open a spin gap in the repulsive Hubbard model on ladders with $M$ legs, when $M$ is even. We show that the spin gap originates from the formation of correlated pairs of electrons with opposite spin, captured by the hidden ordering of a spin-parity operator. Since both spin gap and parity vanish in the two-dimensional limit, we introduce the fractional generalization of spin parity and prove that it remains finite in the thermodynamic limit. Our results are based upon variational wave functions and Monte Carlo calculations: performing a f…
Realizing the Emery Model in Optical Lattices for Quantum Simulation of Cuprates and Nickelates
Ludwig-Maximilians-Universität München（慕尼黑大学）；Munich Center for Quantum Science and Technology (MCQST)（慕尼黑量子科学与技术中心）；Max-Planck-Institute for Quantum Optics（马克斯·普朗克量子光学研究所）
A recent article suggested that the saturation of low energy spectral weight observed by X-ray absorption spectroscopy in the cuprates at high hole doping could be explained within the single-band Hubbard model. We show that this result is an artifact of inappropriate integration limits.
The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave (CDW) order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin …
We revisit the problem of the spectra of two holes in a CuO$_{2}$ layer, modeled as a Cu-d$^{8}$ impurity with full multiplet structure coupled to a full O-2p band as an approximation to the local electronic structure of a hole doped cuprate. Unlike previous studies that treated the O band as a featureless bath, we describe it with a realistic tight binding model. While our results are in qualitative agreement with previous work, we find considerable quantitative changes when using the proper O-2p band structure. We also find (i) that only the ligand O-2p orbitals play an essential role, withi…
Motivated by the recent report of broken time-reversal symmetry and zero momentum magnetic scattering in underdoped cuprates, we investigate under which circumstances orbital currents circulating inside a unit cell might be stabilized in extended Hubbard models that explicitly include oxygen orbitals. Using Gutzwiller projected variational wave functions that treat on an equal footing all instabilities, we show that orbital currents indeed develop on finite clusters, and that they are stabilized in the thermodynamic limit if additional interactions, e.g. strong hybridization with apical oxygen…
Charge order in cuprate superconductors is a possible source of anomalous electronic properties in the underdoped regime. Intra-unit cell charge ordering tendencies point to electronic nematic order involving oxygen orbitals. In this context we investigate charge instabilities in the Emery model and calculate the charge susceptibility within diagrammatic perturbation theory. In this approach, the onset of charge order is signalled by a divergence of the susceptibility. Our calculations reveal three different kinds of order: a commensurate ($q=0$) nematic order, and two incommensurate nematic p…
We perform extensive auxiliary-field quantum Monte Carlo (AFQMC) calculations for the three-band Hubbard (Emery) model in order to study the ground-state properties of Copper-Oxygen planes in the cuprates. Employing cutting-edge AFQMC techniques with a self-consistent gauge constraint in auxiliary-field space to control the sign problem, we reach supercells containing around 500 atoms to capture collective modes in the charge and spin orders and characterize the behavior in the thermodynamic limit. The self-consistency scheme interfacing with generalized Hartree-Fock calculations allows high a…
We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the pairing correlations in this model using these methods. Specifically, we compute the pair-field susceptibility and study its dependence on temperature, doping, interaction strength, and charge-transfer energy. Using the DCA, we also solve the Bethe-Salpeter equation for the two-particle Green's function in the particle-particle channel to determine the transit…
Single- and multi-band Hubbard models have been found to describe many of the complex phenomena that are observed in the cuprate and iron-based high-temperature superconductors. Simulations of these models therefore provide an ideal framework to study and understand the superconducting properties of these systems and the mechanisms responsible for them. Here we review recent dynamic cluster quantum Monte Carlo simulations of these models, which provide an unbiased view of the leading correlations in the system. In particular, we discuss what these simulations tell us about superconductivity in…
We study the twisted Hubbard model of a cuprate bilayer at a fixed twist angle $θ=53.13^{\circ}$ using the variational cluster approximation, a method that treats short-range dynamical correlations exactly. At intermediate interlayer tunneling, the phase difference $ϕ$ between the $d$-wave order parameters of two layers is $π$ in the overdoped regime, while it is zero in the underdoped regime, close to the Mott phase. At strong interlayer tunneling, we observe a clear time-reversal symmetry breaking phase near optimal doping, in which the phase difference $ϕ$ changes continuously from 0 to $π$…
Recent scanning tunneling microscopy measurements on cuprate superconductors have revealed remarkable spatial inhomogeneities in the single-particle energy gap. Using cellular dynamical mean-field theory, we study the zero temperature superconducting properties of a single-band Hubbard model with a spatial modulation of the electron density. We find that the inhomogeneity in the electronic structure results in a substantial spatial variation in the superconducting order parameter and single-particle energy gap, reminiscent of the experimental results. In particular, we find that the order para…
We calculate the properties of the two-band Hubbard model using the Dynamical Cluster Approximation. The phase diagram resembles the generic phase diagram of the cuprates, showing a strong asymmetry with respect to electron and hole doped regimes, in agreement with experiment. Asymmetric features are also seen in one-particle spectral functions and in the charge, spin and d-wave pairing susceptibility functions. We address the possible reduction of the two-band model to a low-energy single-band one, as it was suggested by Zhang and Rice. Comparing the two-band Hubbard model properties with the…
We study the effect of long-range hoppings on Tc for the two-dimensional (2D) Hubbard model with and without Holstein phonons using parameters evaluated from band-structure calculations for cuprates. Employing the dynamical cluster approximation (DCA) with a quantum Monte Carlo (QMC) cluster solver for a 4-site cluster, we observe that without phonons, the long-range hoppings, t' and t'', generally suppress Tc. We argue that this trend remains valid for larger clusters. In the presence of the Holstein phonons, a finite t' enhances Tc in the under-doped region for the hole-doped system, consist…
Within the Kotliar-Ruckenstein slave-boson approach, we have studied the antiferromagnetic (AF) properties for the $t$-$t'$-$t''$-$U$ model applied to electron-doped cuprate superconductors. Due to inclusion of spin fluctuations the AF order decreases with doping much faster than obtained in the Hartree-Fock theory. Under an intermediate {\it constant} $U$ the calculated doping evolution of the spectral intensity has satisfactorily reproduced the experimental results, without need of a strongly doping-dependent $U$ as argued earlier. This may reconcile a discrepancy suggested in recent studies…
X-ray absorption spectra on the overdoped high-temperature superconductors Tl_2Ba_2CuO_{6+delta} (Tl-2201) and La_{2-x}Sr_xCuO_{4+delta} (LSCO) reveal a striking departure in the electronic structure from that of the underdoped regime. The upper Hubbard band, identified with strong correlation effects, is not observed on the oxygen K edge, while the lowest-energy prepeak gains less intensity than expected above p ~ 0.21. This suggests a breakdown of the Zhang-Rice singlet approximation and a loss of correlation effects or a significant shift in the most fundamental parameters of the system, re…
We characterize the Mott insulator and Luther-Emery phases of the 1D Hubbard model through correlators that measure the parity of spin and charge strings along the chain. These non-local quantities order in the corresponding gapped phases and vanish at the critical point $U_c=0$. The Mott insulator consists of bound doublon-holon pairs, which in the Luther-Emery phase turn into electron pairs with opposite spins, both unbinding at $U_c$. The behavior of the parity correlators can be captured by an effective free spinless fermion model.
Realizing multi-orbital Emery models with ultracold atoms
JILA, National Institute of Standards and Technology, Center for Theory of Quantum Matter, and Department of Physics, University of Colorado（JILA，美国国家标准与技术研究院，量子物质理论中心，科罗拉多大学物理系）
Recent excperiments (ARPES, Raman) suggest the presence of two distinct energy gaps in high-Tc superconductors (HTSC), exhibiting different doping dependences. Results of a variational cluster approach to the superconducting state of the two-dimensional Hubbard model are presented which show that this model qualitatively describes this gap dichotomy: One gap (antinodal) increases with less doping, a behavior long considered as reflecting the general gap behavior of the HTSC. On the other hand, the near-nodal gap does even slightly decrease with underdoping. An explanation of this unexpected be…
Microscopic Emergence of Ancilla Lattice Physics in the Emery Model
Institute of Theoretical Physics, Faculty of Physics, University of Warsaw（华沙大学物理学院理论物理研究所）；Physics Department, TUM School of Natural Sciences, Technical University of Munich（慕尼黑工业大学自然科学学院物理系）
The two-dimensional Hubbard model is studied within the Composite Operator Method (COM) with the residual self-energy computed in the Self-Consistent Born Approximation (SCBA). COM describes interacting electrons in terms of the new elementary excitations appearing in the system owing to strong correlations; residual interactions among these excitations are treated within the SCBA. The anomalous features appearing in the spectral function A(k,ω), the momentum distribution function n(k) and the Fermi surface are analyzed for various values of the filling (from overdoped to underdoped region) in…
The three-band Emery model is applied to study the selected principal features of the $d$-$wave$ superconducting phase in the copper-based compounds. The electron-electron correlations are taken into account by the use of the diagrammatic expansion of the Guztwiller wave function (DE-GWF) method. The nodal Fermi velocity, Fermi momentum and effective mass are all determined in the paired state and show relatively good agreement with the available experimental data, as well as with the corresponding single-band calculations. Additionally, the influence of the next-nearest neighbor oxygen-oxygen…
The physical properties of high-$T_c$ superconductors are affected by spatial inhomogeneities introduced by impurities. In addition, superconductivity and electronic nematicity seem intertwined in these materials. To address these questions, we apply inhomogeneous cluster dynamical mean field theory to the study of superconductivity in the Hubbard model, in the presence of a repeated impurity, at zero temperature. We find that the superconducting phase is shifted slightly away from half-filling due to the presence of the impurity. This can be explained by a competition with the Mott insulating…
Using the variational Monte-Carlo method we find that a relatively weak long-range electron-phonon interaction induces a d-wave superconducting state of doped Mott-Hubbard insulators and/or strongly-correlated metals with a condensation energy significantly larger than can be obtained with Coulomb repulsion only. Moreover, the superconductivity is shown to exist for infinite on-site Coulomb repulsion, removing the requirement for additional mechanisms such as spin fluctuations to mediate d-wave superconductivity. We argue that the superconducting state is robust with respect to a more intricat…
We review the explanation for resonant neutron scattering experiments in $YBa_2Cu_3O_{6+δ}$ and $Bi_2 Sr_2 Ca_2 O_{8+δ}$ materials from the point of view of triplet excitation in the particle-particle channel, the pi excitation. Relation of these resonances to the superconducting condensation energy and their role in stabilizing the superconducting state is discussed. Due to the superconducting fluctuations, the pi resonance may appear as a broad peak above Tc. Analogue problem to the pi excitation for the case of s-wave pairing, the eta excitation, is considered in the strong coupling limit w…
The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO$_2$ planes. Here, we use a dynamic cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring…
The pseudogap phenomena in High-$T_{\rm c}$ cuprates are investigated on the basis of the Hubbard model which includes only the on-site repulsive interaction $U$. We consider the pairing scenario for the pseudogap. The pseudogap arises from the resonance scattering due to the strong superconducting fluctuations. First, the electronic state and the anti-ferromagnetic spin fluctuations are calculated by using the FLEX approximation. The T-matrix (the propagator of the superconducting fluctuations) is calculated by extending the $\acute{\rm E}$liashberg equation. The self-energy due to the superc…
It is proved that the ground state under the supreme single-site approximation (S^3A), the dynamical mean-field theory (DMFT), or the dynamical coherent potential approximation (DCPA) is the normal Fermi liquid in the presence of an infinitesimally weak hybridization with an electron reservoir, except for the just half filling of electrons and the infinite on-site repulsion. In the strong-coupling regime, in particular, the Fermi liquid is stabilized under S^3A, DMFT, or DCPA by the Kondo effect, which stabilizes a local singlet on each unit cell, and is further stabilized beyond it by the Foc…
A theory of Kondo lattices is applied to the crossover between local-moment magnetism and itinerant-electron magnetism in the t-J model on a quasi-two dimensional lattice. The Kondo temperature T_K is defined as a characteristic temperature or energy scale of local quantum spin fluctuations. Magnetism with T_N >> T_K, where T_N is the N\eel temperature, is characterized as local-moment one, while magnetism with T_N << T_K is characterized as itinerant-electron one. The Kondo temperature, which also gives a measure of the strength of the quenching of magnetic moments, is renormalized by the Foc…
Sr2IrO4 has been suggested as a Mott insulator from a single J_eff=1/2 band, similar to the cuprates. However this picture is complicated by the measured large magnetic anisotropy and ferromagnetism. Based on a careful mapping to the J_eff=1/2 (pseudospin-1/2) space, we propose that the low energy electronic structure of Sr2IrO4 can indeed be described by a SU(2) invariant pseudospin-1/2 Hubbard model very similar to that of the cuprates, but with a "twisted" coupling to external magnetic field (a g-tensor with a staggered antisymmetric component). This perspective naturally explains the magne…
The resonant inelastic x-ray scattering spectrum in insulating cuprates is examined by using the exact diagonalization technique on small clusters in the two-dimensional Hubbard model with second and third neighbor hopping terms. When the incident photon energy is tuned near the Cu K absorption edges, we find that the features of the unoccupied upper Hubbard band can be extracted from the spectrum through an anisotropic momentum dependence. They provide an opportunity for the understanding of the different behavior of hole- and electron-doped superconductors.
In this review paper, we illustrate a possible route to obtain a reliable solution of the 2D Hubbard model and an explanation for some of the unconventional behaviours of underdoped high-$T_\text{c}$ cuprate superconductors within the framework of the composite operator method. The latter is described exhaustively in its fundamental philosophy, various ingredients and robust machinery to clarify the reasons behind its successful applications to many diverse strongly correlated systems, controversial phenomenologies and puzzling materials.
A microscopic theory for electronic spectrum of the CuO2 plane within an effective p-d Hubbard model is proposed. Dyson equation for the one-electron Green function in terms of the Hubbard operators is derived which is solved self-consistently for the self-energy evaluated in the noncrossing approximation. Electron scattering on spin fluctuations induced by kinematical interaction is described by a model dynamical spin susceptibility. Doping and temperature dependence of electron dispersions, spectral functions, the Fermi surface and the coupling constant are studied.
