Strong Coupling Diagram Technique Research Articles

Two-dimensional extended Hubbard model: doping, next-nearest neighbor hopping and phase diagrams

Using the strong coupling diagram technique, we investigate the extended Hubbard model on a two-dimensional square lattice. This approach allows for charge and spin fluctuations and a short-range antiferromagnetic order at nonzero temperatures. The model features the first-order phase transition to states with alternating site occupations (SAO) at the intersite repulsion v = v c . In this work, we show that doping decreases v c . For a nonzero next-nearest neighbor hopping , less mobile carriers produce a stronger fall in v c . For half-filling and , we consider phase diagrams for a fixed temperature T, on-site U, and intersite repulsions. The diagrams contain regions of SAO, Mott insulator, and several metallic states distinguished by their densities of states. Two of them are characterized by a dip and a peak at the Fermi level. The dip originates from the Slater mechanism for itinerant electrons, while the peak to bound states of electrons with localized magnetic moments. The existence of these two metallic regions in the phase diagram is a manifestation of the Pomeranchuk effect. The boundary between these regions reveals itself as a kink in the curve v c (T) and as a maximum in the T dependence of the double occupancy D. Our calculated D for different values of v, U, and T are in semiquantitative agreement with Monte Carlo results.

Two-dimensional extended Hubbard model at half-filling

We consider the extended Hubbard model on a two-dimensional square lattice at half-filling. The model is investigated using the strong coupling diagram technique. We sum infinite series of ladder diagrams allowing for full-scale charge and spin fluctuations and the actual short-range antiferromagnetic order for nonzero temperatures. In agreement with earlier results, we find the first-order phase transition in the charge subsystem occurring at v = v c ≳ U/4 with v and U the intersite and on-site Coulomb repulsion constants. The transition reveals itself in an abrupt sign change of a sharp maximum in the zero-frequency charge susceptibility at the corner of the Brillouin. States arising at the transition have alternating deviations of electron occupations from the mean value on neighboring sites. Due to fluctuations, these alternating occupation deviations have short-range order. For the considered parameters, such behavior is found for U ≲ 5t with t the hopping constant. For the insulating case U ≳ 6t, in which the transition is not observed, we find a continuous growth of the Mott gap with v. The evolution of the electron density of states with increasing v is also considered.

Magnetic Properties and Superconductivity in the Two-Dimensional Repulsive Hubbard Model

A new method for estimating the parameter ensuring the fulfillment of the Mermin-Wagner theorem in the strong coupling diagram technique (SCDT) for the two-dimensional Hubbard model is suggested. With the precise parameter value, calculated magnetic quantities are in good agreement with the results of numeric and optical-lattice experiments. Obtained spin and charge vertices are used for investigating superconductivity in the $t$-$U$ and $t$-$t'$-$t"$-$U$ Hubbard models in the regime of strong correlations. We found no superconducting transition in the $t$-$U$ model. In the $t$-$t'$-$t"$-$U$ model, the transition occurs for the singlet $d_{x^2-y^2}$ pairing at $T_c\approx0.016t$. The difference between the two models is in the renormalized hopping describing electron motion in SCDT. In the $t$-$U$ model, it vanishes for momenta $(\pi,0)$, $(0,\pi)$ of extrema of the $d$-wave order parameter, while the hopping is finite in the $t$-$t'$-$t"$-$U$ model. In the one-band model, there are optimal values of $t'$ and $t"$ ensuring the highest $T_c$.

Absence of superconductivity in the repulsive Hubbard model on a square lattice in the regime of strong coupling

The possibility of the superconducting transition in the repulsive Hubbard model on a square lattice is studied using the ladder approximation of the strong coupling diagram technique. The t–U and t–t′–t″–U models are considered in the regime of strong correlations, for the on-site Coulomb repulsion U = 8t, in the range of temperatures 0.02t ≲ T ≲ 0.3t. To avoid the influence of the phase separation and size effects the calculations are performed in an infinite crystal, in the part of the phase diagram without inhomogeneities, for the electron concentration . Solutions of the Eliashberg equation for singlet and triplet pairing, which are transformed according to one-dimensional representations of the lattice point group D 4, are considered. For both models and all considered symmetries, eigenvalues of the Eliashberg equation are less than unity and demonstrate no upward trend with decreasing temperature. This result points to the absence of superconductivity in the Hubbard model in the strong-coupling regime. We discuss the reason for the small eigenvalue of the Eliashberg equation in the case of the singlet pairing.

Spin and charge fluctuations in the two-band Hubbard model

A model of CuO$_2$ planes of cuprate perovskites, containing $d_{x^2-y^2}$ copper orbitals and symmetric combinations of oxygen $p_\sigma$ orbitals, is investigated using the strong coupling diagram technique. This approach allows one to take into account the interactions of carriers with spin and charge fluctuations of all ranges. Derived equations for Green's function are self-consistently solved for the set of parameters corresponding to hole- and electron-doped cuprates. It is shown that the mentioned interactions lead to the appearance of spin polarons -- bound states of carriers with spin excitations, which show themselves as sharp peaks of the density of states and spectral functions at the Fermi level. Hole and electron doping are strongly asymmetric. This, in particular, manifests itself in the antiferromagnetic response for the electron-doped case and in an incommensurate magnetic ordering for hole doping. In the latter case, the incommensurability parameter grows with doping. The double occupancy shows that the electron-doped system retains strong correlations up to the concentration 0.23, while for hole doping the correlations decay rapidly. These results are in agreement with experimental observations in cuprates.

Hubbard-Kanamori model: spectral functions, negative electron compressibility, and susceptibilities

The two-orbital Hubbard-Kanamori model is studied using the strong coupling diagram technique. This approach allows one to take into account the interactions of electrons with spin, charge, and orbital fluctuations of all ranges. It was found that, at low temperatures, the model has four regions of the negative electron compressibility, which can lead to charge inhomogeneities with the assistance of phonons. For half-filling, the phase diagram of the model contains regions of the Mott and Slater insulators, bad-metal, and states with spin-polaron peaks. These sharp peaks at the Fermi level are seen in doped states also. A finite Hund coupling leads to a large increase of antiferromagnetic spin correlations with strong suppression of charge and orbital fluctuations near half-filling. For moderate doping, all types of correlations become comparable. They peak at the antiferromagnetic wave vector except for a narrow region with an incommensurate response. Stronger doping destroys all correlations.

Negative electron compressibility in the Hubbard model

Using the strong coupling diagram technique, we study the one-band repulsive Hubbard model on a two-dimensional square lattice in a wide range of chemical potentials μ. Infinite sequences of diagrams describing interactions of electrons with spin and charge fluctuations are taken into account. At low temperatures, regions of the negative electron compressibility are found for μ ≈ 0 and μ ≈ U, where U is the Hubbard repulsion. They are manifestations of non-rigid electron bands, which change drastically in the mentioned regions of chemical potentials due to the level crossing in the Hubbard atom.

The t−t′−t″−U Hubbard model and Fermi-level peak

Using the strong-coupling diagram technique, low-temperature spectral properties of the two-dimensional fermionic Hubbard model are considered for strong and moderate Hubbard repulsions U. The electron hopping to the nearest, second and third neighbors is taken into account with hopping constants and , respectively. The nonzero values of and lead to strong asymmetry in magnetic properties with respect to the hole and electron doping—for U = 8t strong antiferromagnetic correlations are retained up to the electron concentration , while they are destroyed completely at . When the temperature is decreased to T ≲ 0.1t, in a wide range of electron concentrations there appear narrow and intensive peaks at the Fermi level (FL) in densities of states. For U ≲ 6t the peaks are seen even at half-filling, while for larger U they arise as the FL leaves the Mott gap. The peaks are connected with a narrow band emerging at low temperatures. We identify states forming the band with spin-polaron excitations—bound states of correlated electrons and mobile spin excitations. Obtained low-temperature spectral functions are used for interpreting the peak-dip-hump structure observed in the photoemission of Nd2−xCexCuO4. In the case of hole doping, the calculated Fermi contour contains arcs near nodal points with pseudogaps near antinodal points, while for electron doping the spectral intensity is suppressed at hot spots, in agreement with experimental observations in cuprate perovskites.

Magnetic properties and temperature variation of spectra in the Hubbard model

Using the strong coupling diagram technique, magnetic and spectral properties of the two-dimensional repulsive Hubbard model are investigated in the ranges of repulsions $t\leq U\leq 10t$, temperatures $0.1t\lesssim T\lesssim 4t$ and electron concentrations $0.6\lesssim\bar{n}\leq 1$ with $t$ the hopping constant. The approach takes into account interactions of electrons with spin and charge fluctuations of all ranges and fulfils the Mermin-Wagner theorem. Temperature and concentration dependencies of the uniform magnetic susceptibility, the variation of the double occupancy with the repulsion and the temperature dependence of the square of the site spin are in satisfactory agreement with Monte Carlo results. Three types of the temperature variation of the electron energy spectrum can be distinguished at half-filling. For $U\lesssim 3t$, at low temperatures, there are two nonintersecting bands, which approach each other on the boundary of the magnetic Brillouin zone. With increasing $T$ these bands merge into one band crossing the Fermi level. For $4t\lesssim U \lesssim 6t$, the low-temperature picture described above is supplemented with a low-intensity spin-polaron band located near the Fermi level. As its counterpart in the strong-correlation case, the band is formed by bound states of electrons and spin excitations. However, in contrast to the former case, the band exists even at half-filling and occupies the entire Brillouin zone. As for lower $U$, with increasing temperature, all bands coalesce into a single band. For $U\gtrsim 7t$ and low temperatures the spectrum has a pronounced four-band structure, which with increasing $T$ transforms into two Hubbard subbands.

Manifestations of spin and charge fluctuations in spectra of the Hubbard model

The influence of long-range spin and charge fluctuations on spectra of the two-dimensional (2D) fermionic Hubbard model is considered using the strong coupling diagram technique (SCDT). Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the range of Hubbard repulsions 4t [Formula: see text]U [Formula: see text] 8t and temperatures 0.3t [Formula: see text] T [Formula: see text] t with t the intersite hopping constant. It was found that a metal–insulator transition curve goes from larger U and T to smaller values of these parameters. The temperature decrease causes the transition to the long-range antiferromagnetic order. It is responsible for the splitting out of a narrow band from a Hubbard subband with doping for U = 8t and low T. This segregated band is located near the Fermi level and forms a pseudogap here.

Influence of spin and charge fluctuations on spectra of the two-dimensional Hubbard model

The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions , temperatures and electron concentrations with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at . At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from at the highest temperatures to U = 2t at for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for . For and doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.

Continuum of many-particle states near the metal-insulator transition in the Hubbard model

The strong coupling diagram technique is used for investigating states near the metal-insulator transition in the half-filled two-dimensional repulsive Hubbard model. The nonlocal third-order term is included in the irreducible part along with local terms of lower orders. Derived equations for the electron Green's function are solved by iteration for moderate Hubbard repulsions and temperatures. Starting iteration from Green's functions of the Hubbard-I approximation with various distances of poles from the real frequency axis continua of different metallic and insulating solutions are obtained. The insulating solutions vary in the width of the Mott gap, while the metallic solutions differ in the shape of the spectral function in the vicinity of the Fermi level. Besides, different scenarios of the metal-insulator transition -- with a sudden onset of a band of mobile states near the Fermi level and with gradual closure of the Mott gap -- are observed with a change in temperature. In spite of these dissimilarities, all solutions have a common curve separating metallic and insulating states in the phase diagram. Near this curve metallic and insulating solutions coexist. For moderate Hubbard repulsions metallic solutions are not Fermi liquids.

Spin and charge fluctuations in the Hubbard model

Using the strong coupling diagram technique for calculating the electron Green's function of the two-dimensional Hubbard model we have summed infinite sequences of ladder diagrams, which describe interactions of electrons with spin and charge fluctuations. For sufficiently low temperatures and doping a pronounced four-band structure is observed in spectral functions. Its appearance is related to the proximity of the transition to the long-range antiferromagnetic order.

Strong coupling diagram technique for the three-band Hubbard model

Strong coupling diagram technique equations are derived for hole Green’s functions of the three-band Hubbard model, which describes Cu–O planes of high-[Formula: see text] cuprates. The equations are self-consistently solved in the approximation, in which the series for the irreducible part in powers of the oxygen–copper hopping constant is truncated to two lowest-order terms. For parameters used for hole-doped cuprates, the calculated energy spectrum consists of lower and upper Hubbard subbands of predominantly copper nature, oxygen bands with a small admixture of copper states and the Zhang–Rice states of mixed nature, which are located between the lower Hubbard subband and oxygen bands. The spectrum contains also pseudogaps near transition frequencies of Hubbard atoms on copper sites.

Pseudogaps in the three-band Hubbard model

Using the strong coupling diagram technique, the energy spectrum of the three-band Hubbard model is investigated. In these calculations, the series in powers of the copper-oxygen hybridization for the irreducible part is approximated by two lowest-order terms. For parameters of hole-doped cuprates the calculated energy spectrum consists of lower and upper Hubbard subbands of predominantly copper nature, oxygen bands with some admixture of copper states and the Zhang-Rice states of mixed nature. The spectrum contains two pseudogaps, the lower of which separates the Hubbard subband from Zhang-Rice and oxygen bands. The pseudogaps arise due to multiple reabsorption of carriers in states with double occupancy of sites by holes or electrons.

Properties of the half-filled Hubbard model investigated by the strong coupling diagram technique

The equation for the electron Green's function of the fermionic Hubbard model, derived using the strong coupling diagram technique, is solved self-consistently for the near-neighbor form of the kinetic energy and for half-filling. In this case the Mott transition occurs at the Hubbard repulsion Uc ≈ 6.96t, where t is the hopping constant. The calculated spectral functions, density of states (DOS) and momentum distribution are compared with results of Monte Carlo simulations. A satisfactory agreement was found for U > Uc and for temperatures, at which magnetic ordering and spin correlations are suppressed. For U < Uc and lower temperatures the theory describes qualitatively correctly the positions and widths of spectral continua, variations of spectral shapes and occupation numbers with changing wave vector and repulsion. The locations of spectral maxima turn out to be close to the positions of δ-function peaks in the Hubbard-I approximation.

Low-frequency quantum oscillations due to strong electron correlations

The density of states of the two-dimensional fermionic Hubbard model supplemented with perpendicular homogeneous magnetic field is calculated using the strong coupling diagram technique. The density of states at the Fermi level as a function of the inverse magnetic induction oscillates, and the frequency of these oscillations increases by an order of magnitude with the change of the deviation from half-filling from small to moderate values. This frequency variation is caused by the change of Landau subbands contributing to the density – in the former case they are at the periphery of the Landau spectrum, while in the latter case the dominant contribution is provided by bands near its center. With changing induction these groups of bands behave differently. For small deviations from half-filling the calculated oscillation frequency is comparable to that observed in quantum oscillation experiments in yttrium cuprates.

The Hubbard model in the strong coupling theory at arbitrary filling

AbstractEquations for the electron Green's function of the two‐dimensional Hubbard model, derived using the strong coupling diagram technique, are self‐consistently solved for different electron concentrations n and tight‐binding dispersions. Comparison of spectral functions calculated for the ratio of Hubbard repulsion to the nearest neighbor hopping with Monte Carlo data shows not only qualitative, but in some cases quantitative agreement in position of maxima. General spectral shapes, their evolution with momentum and filling in the wide range are also similar. At half‐filling and for the next nearest neighbor hopping constant the Mott transition occurs at , where is the initial bandwidth. This value is close to those obtained in the cases of the semi‐elliptical density of states and for . In the case and the Mott gap reaches maximum width at , and it is larger than that at for half‐filling. In all considered cases positions of spectral maxima are close to those in the Hubbard‐I approximation.

The Mott transition in the strong coupling perturbation theory

Using the strong coupling diagram technique a self-consistent equation for the electron Green׳s function is derived for the repulsive Hubbard model. Terms of two lowest orders of the ratio of the bandwidth Δ to the Hubbard repulsion U are taken into account in the irreducible part of the Larkin equation. The obtained equation is shown to retain causality and reduces to Green׳s function of uncorrelated electrons in the limit U→0. Calculations were performed for the semi-elliptical initial band. It is shown that the approximation describes the Mott transition, which occurs at Uc=3Δ/2. This value coincides with that obtained in the Hubbard-III approximation. At half-filling, for 0<U<Uc the imaginary part of the self-energy is nonzero at the Fermi level, which indicates that the obtained solution is not a Fermi liquid. At small deviations from half-filling the density of states shifts along the frequency axis without perceptible changes in its shape. For larger deviations the density of states is modified: it is redistributed in favor of the subband, in which the Fermi level is located, and for U>Uc the Mott gap disappears.

Magnetic incommensurability and fluctuating charge density waves in the repulsive Hubbard model

Magnetic and charge susceptibilities of the two-dimensional repulsive Hubbard model are investigated applying a strong coupling diagram technique in which the expansion in powers of the hopping constants is used. For small lattices and high temperatures results are in agreement with Monte Carlo simulations. With the departure from half-filling x the low-frequency magnetic susceptibility becomes incommensurate and the incommensurability parameter grows with x. The incommensurability, its dependence on frequency and on x resemble experimental results in lanthanum cuprates. Also for finite x sharp maxima appear in the static charge susceptibility. The maxima are finite which points to the absence of the long-range charge ordering (static stripes). However, for x ∼ 0.12 the maxima are located near the momenta (0,±π/2), (±π/2,0). In this case an interaction of carriers with tetragonal distortions can stabilize stripes with the wavelength of four lattice spacings, as observed in the low-temperature tetragonal phase of cuprates. As follows from the obtained results, the magnetic incommensurability is not a consequence of the stripes.