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 Fock-type term of the superexchange interaction or a resonating valence bond (RVB) mechanism, which stabilizes a local singlet on each pair of nearest neighbors. The Fermi liquid is a relevant normal state to study possible lower-temperature phases or the true ground state. It is proposed that the Fermi liquid stabilized by the Kondo effect and the RVB mechanism is the normal state of cuprate high-temperature superconductors.
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.
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…
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…
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…
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 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 explore the role of charge reservoir layers (CRLs) on the superconducting transition temperature of cuprate superconductors. Specifically, we study the effect of CRLs with efficient short distance dielectric screening coupled capacitively to copper oxide metallic layers. We argue that dielectric screening at short distances and at frequencies of the order of the superconducting gap, but small compared to the Fermi energy can significantly enhance T$_c$, the transition temperature of an unconventional superconductor. We discuss the relevance of our qualitative arguments to a broader class of…
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…
We calculate the de Haas-van Alphen (dHvA) effect waveform using the canonical ensemble for different Fermi surface scenarios applicable to the underdoped cuprate superconductor YBa2Cu3O6.5, in which quantum oscillations have recently been observed. The harmonic content of the dHvA waveform of the principal F ~ 500 T frequency is consistent with the existence of a second thermodynamically dominant section of Fermi surface that acts primarily as a charge reservoir. Oscillations in the charge density to and from this reservoir are shown to potentially contribute to the observed large quantum osc…
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 …
Using numerical diagonalization of a 4x4 cluster, we calculate on-site s, extended s and d pairing correlation functions (PCF) in an effective generalized Hubbard model for the cuprates, with nearest-neighbor correlated hopping and next nearest-neighbor hopping t'. The vertex contributions (VC) to the PCF are significantly enhanced, relative to the t-t'-U model. The behavior of the PCF and their VC, and signatures of anomalous flux quantization, indicate superconductivity in the d-wave channel for moderate doping and in the s-wave channel for high doping and small U.
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…
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.
The microscopical analysis of the unconventional and puzzling physics of the underdoped cuprates, as carried out lately by means of the Composite Operator Method (COM) applied to the 2D Hubbard model, is reviewed and systematized. The 2D Hubbard model has been adopted as it has been considered the minimal model capable to describe the most peculiar features of cuprates held responsible for their anomalous behavior. COM is designed to endorse, since its foundations, the systematic emergence in any SCS of new elementary excitations described by composite operators obeying non-canonical algebras.…
We present a three-band Hubbard Hamiltonian and the associated Cu K-edge RIXS spectra for electron and hole doped cuprates over a wide range of energy and momentum transfers. By comparing computed spectra for the unfilled case with the corresponding results for 15% electron or hole doping at two different values of the effective Hubbard parameter U, generic signatures of the collapse of the magnetic gap and the characteristic momentum dependencies and evolution of the spectra with doping are identified. Available RIXS data support the gap collapse scenario for electron doped cuprates, but the …
We study the effect of buckling and breathing phonons, relevant for cuprate superconductors, on the d-wave superconductivity in the two-dimensional Hubbard model by employing dynamical cluster Monte Carlo calculations. The interplay of electronic correlations and the electron-phonon interaction produces two competing effects, an enhancement of the effective d-wave pairing interaction, which favors d-wave superconductivity, and a strong renormalization of the single-particle propagator, which suppress superconductivity. Due to the later effect we find that buckling and breathing phonons suppres…
Metals approaching the Mott insulator generate a new hierarchy in the electronic structure accompanied by a momentum dependent electron differentiation, beyond the Mott-Hubbard, Brinkman-Rice and Slater pictures of the Mott transition. To consider such nonlinear phenomenon, we develop an analytic nonperturbative theory based on operator projections combined with a self-consistent treatment of the low-energy excitations. This reproduces the formation of the Hubbard bands, Mott gap, spin fluctuations, mass divergence, diverging charge compressibility, and strongly renormalized flat and damped di…
We present a new method to treat the two-dimensional (2D) Hubbard model for parameter regimes which are relevant for the physics of the high-$T_c$ superconducting cuprates. Unlike previous attempts to attack this problem, our new approach takes into account all fluctuations in different channels on equal footing and is able to treat reasonable large lattice sizes up to 32x32. This is achieved by the following three-step procedure: (i) We transform the original problem to a new representation (dual fermions) in which all purely local correlation effects from the dynamical mean field theory are …
One central challenge in high-$T_c$ superconductivity (SC) is to derive a detailed understanding for the specific role of the $Cu$-$d_{x^2-y^2}$ and $O$-$p_{x,y}$ orbital degrees of freedom. In most theoretical studies an effective one-band Hubbard (1BH) or t-J model has been used. Here, the physics is that of doping into a Mott-insulator, whereas the actual high-$T_c$ cuprates are doped charge-transfer insulators. To shed light on the related question, where the material-dependent physics enters, we compare the competing magnetic and superconducting phases in the ground state, the single- and…
We investigate resonant inelastic X-ray scattering (RIXS) at the O $K$-edge in insulating cuprates by means of three methods: cluster perturbation theory (CPT), Hartree--Fock approximation (HFA) and exact diagonalization (ED) method. We consider the three-band Hubbard model and show the overall momentum-dependence of the Zhang--Rice singlet (ZRS) excitation and charge-transfer excitation by the CPT combining with the perturbation scheme. A comparison of the RIXS spectra calculated using CPT and HFA reveals different momentum-dependencies through the changes in the properties of the upper Hubba…
We study competitions between charge uniform and inhomogeneous states in two-dimensional Hubbard models by using a variational Monte Carlo method. At realistic parameters for cuprate superconductors, emergent effective attraction of carriers generated from repulsive Coulomb interaction leads to charge/spin stripe ground states, which severely compete with uniform superconducting excited states in the energy scale of 10 K for the cuprates. Stripe period increases with decreasing hole doping $δ$, which agrees with the experiments for La-based cuprates at $δ$ = 1/8. For lower $δ$, we find a phase…
It has gone almost unquestioned that superexchange in the t-J (or Hubbard) model, and not phonons, is responsible for the unconventional ("d-wave") pairing symmetry of cuprate superconductors. However a number of advanced numerical studies have not found superconductivity in the Hubbard model. On the other hand compelling experimental evidence for a strong electron-phonon interaction (EPI) has currently arrived. Here I briefly review some phonon-mediated unconventional pairing mechanisms. In particular the anisotropy of sound velocity makes the phonon-mediated attraction of electrons non-local…
The mechanism of field-effect doping in the "123" high critical temperature superconductors (HTS) has been investigated by x-ray absorption spectroscopy in the presence of an electric field. We demonstrate that holes are created at the CuO chains of the charge reservoir and that field-effect doping of the CuO2 planes occurs by charge transfer, from the chains to the planes, of a fraction of the overall induced holes. The electronic properties of the charge reservoir and of the dielectric/HTS interface determine the electric field doping of the CuO2 planes
Recent scanning tunneling spectroscopy experiments have provided evidence that dopant impurities in high- Tc superconductors can strongly modify the electronic structure of the CuO2 planes nearby, and possibly influence the pairing. To investigate this connection, we calculate the local magnetic superexchange J between Cu ions in the presence of dopants within the framework of the three-band Hubbard model, up to fifth-order in perturbation theory. We demonstrate that the sign of the change in J depends on the relative dopant-induced spatial variation of the atomic levels in the CuO2 plane, con…
A microscopic theory of superconductivity is formulated within an effective $p$-$d$ Hubbard model for a CuO2 plane. By applying the Mori-type projection technique, the Dyson equation is derived for the Green functions in terms of Hubbard operators. The antiferromagnetic exchange caused by interband hopping results in pairing of all carries in the conduction subband and high Tc proportional to the Fermi energy. Kinematic interaction in intraband hopping is responsible for the conventional spin-fluctuation pairing. Numerical solution of the gap equation proves the d-wave gap symmetry and defines…
We study oxygen K-edge x-ray absorption spectroscopy (XAS) and investigate the validity of the Zhang-Rice singlet (ZRS) picture in overdoped cuprate superconductors. Using large-scale exact diagonalization of the three-orbital Hubbard model, we observe the effect of strong correlations manifesting in a dynamical spectral weight transfer from the upper Hubbard band to the ZRS band. The quantitative agreement between theory and experiment highlights an additional spectral weight reshuffling due to core-hole interaction. Our results confirm the important correlated nature of the cuprates and eluc…
To elucidate the nature of the single-particle excitations in the undoped parent cuprates, we have performed a detailed study of Ca2CuO2Cl2 using photoemission spectroscopy. The photoemission lineshapes of the lower Hubbard band are found to be well-described by a polaron model. By comparing the lineshape and temperature dependence of the lower Hubbard band with additional O 2p and Ca 3p states, we conclude that the dominant broadening mechanism arises from the interaction between the photohole and the lattice. The strength of this interaction was observed to be strongly anisotropic and may ha…
We consider the slave-fermion Schwinger-boson decomposition of an effective model obtained through a systematic low-energy reduction of the three-band Hubbard Hamiltonian. The model includes a three-site term t'' similar to that obtained in the large-U limit of the Hubbard model but of opposite sign for realistic or large O-O hopping. For parameters close to the most realistic ones for the cuprates, the mean-field solution exhibits d+s superconductivity (predominantly d_{x^2-y^2}) with a dependence on doping x very similar to the experimentally observed. We also obtained incommensurate peaks a…
In this paper we examine the effects of electron-hole asymmetry as a consequence of strong correlations on the electronic Raman scattering in the normal state of copper oxide high temperature superconductors. Using determinant quantum Monte Carlo simulations of the single-band Hubbard model, we construct the electronic Raman response from single particle Green's functions and explore the differences in the spectra for electron and hole doping away from half filling. The theoretical results are compared to new and existing Raman scattering experiments on hole-doped La$_{2-x}$Sr$_{x}$CuO$_{4}$ a…
We study the Cu and O spectral density of states and the optical conductivity of CuO_2 planes using an effective generalized one-band Hubbard model derived from the extended three-band Hubbard model. We solve exactly a square cluster of 10 unit cells and average the results over all possible boundary conditions, what leads to smooth functions of frequency. Upon doping, the Fermi energy jumps to Zhang-Rice states which are connected to the rest of the valence band (in contrast to an isolated new band in the middle of the gap). The transfer of spectral weight depends on the parameters of the ori…
Based on the analysis of the measurement data of angle-resolved photoemission spectroscopy (ARPES) and optics, we show that the charge transfer gap is significantly smaller than the optical one and is reduced by doping in electron doped cuprate superconductors. This leads to a strong charge fluctuation between the Zhang-Rice singlet and the upper Hubbard bands. The basic model for describing this system is a hybridized two-band $t$-$J$ model. In the symmetric limit where the corresponding intra- and inter-band hopping integrals are equal to each other, this two-band model is equivalent to the …
We study three proposals for broken symmetry in the cuprate pseudogap - oxygen antiferromagnetism, $Θ_{II}$ orbital loop currents, and circulating currents involving apex oxygens - through numerical exploration of multi-orbital Hubbard models. Our numerically exact results show no evidence for the existence of oxygen antiferromagnetic order or the $Θ_{II}$ phase in the three-orbital Hubbard model. The model also fails to sustain an ordered current pattern even with the presence of additional apex oxygen orbitals. We thereby conclude that it is difficult to stabilize the aforementioned phases i…
We utilize a 1d Hubbard model to show that the superconductivity in cuprate superconductors likely arises due to the orbital entanglement between holes in the copper oxide plane mediated by orbitally-selective charge hopping. The main role of doping required to achieve superconductivity in cuprates is to suppress the Mott correlations and orbital ordering. The proposed mechanism explains superconductivity in other unconventional superconductors, and provides guidance in the search for new high-temperature superconductors.
Present-day angle-resolved photoemission spectroscopy (ARPES) has offered a tremendous advance in the understanding of electron energy spectra in cuprate superconductors and some related compounds. However, in high magnetic field, magnetic quantum oscillations at low temperatures indicate the existence of small electron (hole) Fermi pockets seemingly missing in ARPES of hole (electron) doped cuprates. Here ARPES and quantum oscillations are reconciled in the framework of an impurity band in the charge-transfer Mott-Hubbard insulator.
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped cuprate superconductors with experimentally very different Tcmax is investigated. The parameters of two different three-band Hubbard models are obtained using the LDA and the downfolding Nth-order muffin-tin orbital technique with N=0 and 1 respectively. QMC calculations on 4-site clusters show that the d-wave transition temperature Tc depends sensitively on t…
We propose a microscopical theory of superconductivity in CuO$_2$ layer within the effective two-band Hubbard model in the strong correlation limit. By applying a projection technique for the matrix Green function in terms of the Hubbard operators, the Dyson equation is derived. It is proved that in the mean-field approximation d-wave superconducting pairing mediated by the conventional exchange interaction occurs. Allowing for the self-energy corrections due to kinematic interaction, a spin-fluctuation d-wave pairing is also obtained. $T\sb{c}$ dependence on the hole concentration and $\bf k$…
We present a minimal model of a doped Mott insulator that simultaneously supports antiferromagnetic stripes and d-wave superconductivity. We explore the implications for the global phase diagram of the superconducting cuprates. At the unrestricted mean-field level, the various phases of the cuprates, including weak and strong pseudogap phases, and two different types of superconductivity in the underdoped and the overdoped regimes, find a natural interpretation. We argue that on the underdoped side, the superconductor is intrinsically inhomogeneous -- striped coexistence of of superconductivit…
