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arXiv:cond-mat/0510252 · Physical Review B

High-order correlation effects in the two-dimensional Hubbard model

Satoru Odashima, Adolfo Avella, Ferdinando Mancini

Published Nov 18, 2005• 21 citations
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Abstract

The electronic states of the two-dimensional Hubbard model are investigated by means of a 4-pole approximation within the composite operator method. In addition to the conventional Hubbard operators, we consider other two operators which come from the hierarchy of the equations of motion and carry information regarding nearest-neighbor spin and charge configurations. By means of this operatorial basis, we can study the physics related to the energy scale of $J=4{t}^{2}∕U$ in addition to the one of $U$. Present results show relevant physical features, well beyond those previously obtained by means of a 2-pole approximation, such as a four-band structure with shadow bands and a quasiparticle peak at the Fermi level. The Fermi level stays pinned to the band flatness located at $(\ensuremath{\pi},0)$-point within a wide range of hole-doping $(0\ensuremath{\leqslant}\ensuremath{\delta}\ensuremath{\leqslant}0.15)$. A comprehensive analysis of double occupancy, internal energy, specific heat and entropy features have also been performed. All reported results are in excellent agreement with the data of numerical simulations.

DOI
10.1103/physrevb.72.205121

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The electronic states of the two-dimensional Hubbard model are investigated by means of a 4-pole approximation within the composite operator method. In addition to the conventional Hubbard operators, we consider other two operators which come from the hierarchy of the equations of motion and carry information regarding nearest-neighbor spin and charge configurations. By means of this operatorial basis, we can study the physics related to the energy scale of J=4t2∕UJ=4{t}^{2}∕UJ=4t2∕U in addition to the one of UUU. Present results show relevant physical features, well beyond those previously obtained by means of a 2-pole approximation, such as a four-band structure with shadow bands and a quasiparticle peak at the Fermi level. The Fermi level stays pinned to the band flatness located at (\ensuremathπ,0)(\ensuremath{\pi},0)(\ensuremathπ,0)-point within a wide range of hole-doping (0\ensuremath⩽\ensuremathδ\ensuremath⩽0.15)(0\ensuremath{\leqslant}\ensuremath{\delta}\ensuremath{\leqslant}0.15)(0\ensuremath⩽\ensuremathδ\ensuremath⩽0.15). A comprehensive analysis of double occupancy, internal energy, specific heat and entropy features have also been performed. All reported results are in excellent agreement with the data of numerical simulations.
We present a novel solution of the 2D Hubbard model in the framework of the Composite Operator Method within a four-pole approximation. We adopt a basis of four fields: the two Hubbard operators plus two fields describing the Hubbard transitions dressed by nearest-neighbor spin fluctuations. We include these nonlocal operators because spin fluctuations play a dominant role in strongly correlated electronic systems with respect to other types of nonlocal charge, pair and double-occupancy fluctuations. The approximate solution performs very well once compared with advanced (semi-) numerical methods from the weak-to the strong-coupling regime, being by far less computational-resource demanding. We adopt this solution to study the single-particle properties of the model in the strong coupling regime, where the effects of strong short-range magnetic correlations are more relevant and could be responsible for anomalous features. In particular, we will focus on the characterization of the Fermi surface and of its evolution with doping.
The Hubbard model is studied within the Composite Operator Method framework in a 4-pole approximation. The operatorial basis is chosen according to both the hierarchy of equations of motion and the exact solution of the model reduced to the minimal cluster (2 sites) where all Hamiltonian terms are still active. Such a recipe amounts to include into the basis not only the two Hubbard operators, which usually take care of the scale of energy related to the on-site Coulomb repulsion U , but also two other non-local operators describing the Hubbard operators dressed by charge, spin and pair fluctuations on the nearest-neighboring sites and addressing the dynamically generated scale of energy related to the exchange J = 4 t 2 / U . The calculation framework is outlined and a very first comparison to numerical simulations, showing very good qualitative and quantitative agreement, is reported. As reference, the results in the 2-pole approximation are also reported and the differences discussed.
Quasiparticle bands of the two-dimensional Hubbard model are calculated using the Roth two-pole approximation to the one-particle Green's function. Excellent agreement is obtained with recent Monte Carlo calculations, including an anomalous volume of the Fermi surface near half-filling, which can possibly be explained in terms of a breakdown of Fermi liquid theory. The calculated bands are very flat around the (\ensuremath{\pi},0) points of the Brillouin zone in agreement with photoemission measurements of cuprate superconductors. With doping there is a shift in spectral weight from the upper band to the lower band. The Roth method is extended to deal with superconductivity within a four-pole approximation allowing electron-hole mixing. It is shown that triplet p-wave pairing never occurs. A self-consistent solution with singlet ${\mathit{d}}_{{\mathit{x}}^{2}\mathrm{\ensuremath{-}}{\mathit{y}}^{2}}$-wave pairing is found and optimal doping occurs when the van Hove singularity, corresponding to the flat band part, lies at the Fermi level. Nearest-neighbor antiferromagnetic correlations play an important role in flattening the bands near the Fermi level and in favoring superconductivity. However, the mechanism for superconductivity is a local one, in contrast to spin-fluctuation exchange models. For reasonable values of the hopping parameter the transition temperature Tc{\mathit{T}}_{\mathit{c}}Tc​ is in the range 10--100 K. The optimum doping ${\mathrm{\ensuremath{\delta}}}_{\mathit{c}}$ lies between 0.14 and 0.25, depending on the ratio U/t. The gap equation has a BCS-like form and 2${\mathrm{\ensuremath{\Delta}}}_{\mathrm{max}}$/kTc{\mathit{kT}}_{\mathit{c}}kTc​\ensuremath{\simeq}4.
Electronic states of a two-dimensional Hubbard model near half filling is investigated by use of the composite-operator method, which is improved by including two-site correlations in combined use with the resolvent method. The densities of states obtained for the upper and lower Hubbard bands have three-peek structures at half filling and give shapes above a certain temperature similar to the ones obtained in the numerical simulation by Dagotto, Ortolani, and Scalapino [Phys. Rev. B 46, 3183 (1992)], but show narrowing of the bands at low temperature due to the formation of spin-singlet states among the nearest-neighbor electrons. A doped case shows a coherent peak at the Fermi level and the feature of the density of states is very similar to the one from numerical simulation. The one-particle spectra in the (k,k) direction is also presented. The results show that, at half filling, the spectral weight is not evenly distributed between two bands; most of the weight of the lower Hubbard band appears between (0,0) and (\ensuremath{\pi}/2a,\ensuremath{\pi}/2a), while that of the upper Hubbard band lies in the region between (\ensuremath{\pi}/2a,\ensuremath{\pi}/2a) and (\ensuremath{\pi}/a,\ensuremath{\pi}/a), keeping roughly the original band distribution. With hole doping, a flat band develops at the Fermi level with a large Fermi surface and the lower Hubbard band extends through the whole Brillouin zone.
A theoretical analysis of the thermodynamic response functions of the 2D single{band Hubbard model is carried out by means of the composite operator method.It is shown that all the features of these quantities can be explained by looking at the dependence of the thermodynamic variables on their conjugate ones.In this way, the electronic speci c heat and the entropy per site are determined in the paramagnetic phase.Also, for the electronic speci c heat and internal energy we present two dierent schemes of calculation.It is found that the numerical data from quantum Monte Carlo techniques for the internal energy and electronic speci c heat are well reproduced by determining them through the rst and second temperature derivatives of the chemical potential.The anomalous normal state properties in hole{doped cuprate high Tc superconductors are also well described.Finally, we obtain several characteristic crossing points for the response functions when plotted versus some thermodynamic variables.These peculiar features indicate the existence of more than one energy scale competing with thermal excitations and indicate, as already noted by Vollhardt, a crossover from a non{interacting to a highly correlated behaviour.
Electronic states in the two-dimensional Hubbard model are studied in the doped paramagnetic states by use of the auxiliary boson approach. Four auxiliary bosons are introduced by means of the Hubbard-Stratonovich transformation within the functional integral treatment. These bosons correspond to one charge and three spin fluctuations. An effective model is formulated. Going beyond the boson fluctuations around the saddle point, the single-electron Green's function including one-loop self-energy effects of fermion-boson interaction is derived. The behavior of the fermion self-energy, spectral functions, and density of states are investigated for several values of the Coulomb interaction UUU within the limit imposed by the Stoner criterion and also for small and moderate doping concentrations $\ensuremath{\delta}$. For small doping $(\ensuremath{\delta}=0.2)$, as UUU approaches a value determined by the Stoner criterion, the spin-boson spectrum has a striking low-energy enhancement around $\mathbf{q}\ensuremath{\sim}2{\mathbf{k}}_{F}.$ This enhancement of the spin fluctuation causes a non-Fermi-liquid-like low-energy $\ensuremath{\omega}$ linear dependence in the imaginary part of the self-energy. Due to the self-energy effects, band splittings and a band narrowing are produced in the spectral functions. As a consequence of this, the density of states has pseudogap structures around the quasiparticle band with a narrow bandwidth on the Fermi energy. These features seem to be precursors of the metal-insulator (Mott-Hubbard) transition and they might be related to the spin-gap phenomena observed in high-Tc{T}_{c}Tc​ materials. Our results for the density of states, the spectral function, and the band dispersions show qualitative agreement with the data of finite-size cluster simulations.