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Journal of Physics Condensed Matter

Self-energy calculations in the Hubbard model

Christopher J. Rhodes, R L Jacobs

Published Aug 2, 1993• 4 citations
Publisher

Abstract

The authors have calculated the electronic self-energy of the two-dimensional Hubbard model as a function of frequency and momentum for various band fillings. They present this up to second order in the interaction parameter and also up to infinite order for ladder diagrams in the two-particle scattering channel. The authors have carried out direct k-space integrations using a triangle method. For a half-filled perfectly nested band, the imaginary part, lm Sigma (k f , omega ), has a linear- omega dependence for nested Fermi surfaces which is consistent with the marginal Fermi liquid phenomenology for high-T c superconductors. At, and near, half-filling there is a strong low-energy peak in lm Sigma (2) (k, omega ) when k is off the Fermi surface. The physical origin of this peak is discussed. The peak is enhanced in the ladder approximation. The corresponding structure in Re Sigma (2) (k, omega ) leads to multiple solutions of the Dyson equation for a wide range of values of the parameters. This leads to an appealing explanation of observed structure in some experimental angle-resolved photoemission spectra of high-T c materials. The authors also find anti-bound states split off from the band in the two-particle scattering ladders consistent with the suggestion of Anderson.

DOI
10.1088/0953-8984/5/31/026

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Quantum Monte Carlo methods are used to study the physical properties of the two-dimensional Hubbard model for various band fillings. Results for the energy, magnetic moment, magnetic structure factor, and integrated optical spectral weight are presented. A comparison of the half-filled (〈n〉=1) and quarter-filled (〈n〉=0.5) bands is made using results for the momentum distribution 〈${n}_{k}$〉, the compressibility K, and the one-electron self-energy \ensuremath{\Sigma}(k,i${\ensuremath{\omega}}_{n}$), which shows that a gap exists in the one-electron excitations at half-filling but is absent for the one-quarter-filled case. At a filling of 〈n〉=0.87, the locus of k values for which 〈${n}_{k}$〉=0.5 is found to be close to the free Fermi surface for this filling.

Physical review. B, Condensed matter•Feb 1, 1990•187 citations
The authors have calculated the electronic self-energy of the two-dimensional Hubbard model as a function of frequency and momentum for various band fillings. They present this up to second order in the interaction parameter and also up to infinite order for ladder diagrams in the two-particle scattering channel. The authors have carried out direct k-space integrations using a triangle method. For a half-filled perfectly nested band, the imaginary part, lm Sigma (k f , omega ), has a linear- omega dependence for nested Fermi surfaces which is consistent with the marginal Fermi liquid phenomenology for high-T c superconductors. At, and near, half-filling there is a strong low-energy peak in lm Sigma (2) (k, omega ) when k is off the Fermi surface. The physical origin of this peak is discussed. The peak is enhanced in the ladder approximation. The corresponding structure in Re Sigma (2) (k, omega ) leads to multiple solutions of the Dyson equation for a wide range of values of the parameters. This leads to an appealing explanation of observed structure in some experimental angle-resolved photoemission spectra of high-T c materials. The authors also find anti-bound states split off from the band in the two-particle scattering ladders consistent with the suggestion of Anderson.
The electron self-energy Sigma(k,\ensuremath{\omega}) corresponding to the one-band Hubbard Hamiltonian on clusters of the square lattice has been obtained as a function of the band filling up to second order in the interaction parameter U. The k dependence of the self-energy is completely taken into account. As a consequence, the imaginary part of the self-energy shows a linear behavior for fillings close to one electron per site whereas for large doping rates the quadratic \ensuremath{\omega} dependence characterizing Fermi liquids is recovered. The origin of this behavior has been investigated analytically: linear terms associated with nesting are shown to exist in any finite-dimensional lattice although its numerical relevance decreases very rapidly for space dimensionality larger than two. Implications of these results on the renormalization factor Z have been analyzed. From a practical point of view, we conclude that a standard second-order perturbative treatment is quantitatively precise for U values of the on-site Coulomb interaction smaller than the bandwidth of the noninteracting spectrum.
A new method of calculating the properties of correlated electrons propagting on D -dimensional lattices with N D sites is used to study the analytic properties of the Hubbard model in one and two dimensions. The single-particle self-energy is evaluated in the weak-coupling limit around the Fermi energy, ω F , and momentum, p F , at T = 0. For D = 1, the imaginary part of the self-energy, around p F and ω F , behaves in the limit as Im Σ p F (ω F + ω) ~ |ω| for |ω| ~ 1/ N . For D = 2 at half-filling and along the (1,0) direction in the Brillouin zone, the dominate contribution to the self-energy around ω F is estimated as Im Σ p F (ω F + ω) ~ |ω| ln|ω|. For one and two dimensional lattices, the excitation spectra of the U = 0 and U → 0 models become qualitatively different as N → ∞ and can not be simply connected by the perturbation theory.
The density of states (DOS) of the two-dimensional Hubbard model is calculated in second-order perturbation with respect to the on-site Coulomb interaction U . The direct analytic continuation formula is presented to calculate the self-energy on the real-frequency axis. The momentum as well as the energy integral in the self-energy is seriously carried out with use of the Fast-Fourier-Transformation algorithm. Near the half-filling, the imaginary part of the self-energy becomes proportional to the energy in the vicinity of the Fermi level in our weak-coupling calculation. In the interacting case, the van Hove singularity (VHS) in DOS is smeared by the self-energy effect, but there still exists a sharp peak structure due to VHS.
The self-energy of the hole-doped two-dimensional (2D) Hubbard model is calculated to second order in the interaction U and the ensuing renormalization of the spectral properties and of the Fermi surface is discussed. In uncorrelated systems the square-shaped Fermi surface separates the Fermi surface closed around the \ensuremath{\Gamma} point (with more holes than particles) from the Fermi surface closed around the Z point (with more particles than holes). In a correlated system a topological change from a Fermi surface centered around the \ensuremath{\Gamma} point to a Fermi surface closed around a Z point is induced, either by increasing the interaction or by diminishing the concentration of holes. The shape of the renormalized spectral function Ap{\mathit{A}}_{\mathbf{p}}Ap​(\ensuremath{\omega}) is momentum dependent. Using Ap{\mathit{A}}_{\mathbf{p}}Ap​(\ensuremath{\omega}) we evaluate dispersion of single-particle excitations. At low energies the band of quasiparticles with reduced bandwidth is clearly seen. At high energies and far away from the Fermi surface the spectra acquire an additional peak that describes excitations in the Hubbard band. The dispersion in Hubbard bands is weaker along the \ensuremath{\Gamma}-Z, than \ensuremath{\Gamma}-X or X-Z direction. The density of states of a correlated system, as given by the perturbation theory, remains logarithmically singular but the singular weight is reduced with respect to the uncorrelated one. In addition, the correlations transfer the spectral weight out of the low-energy region, where only a narrow Kondo-like structure seems to remain. The spectral properties of the 2D Hubbard model obtained by the truncated perturbation expansion resemble in many ways the recent experimental data on metallic cuprates.
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.
Quantum Monte Carlo methods are used to study the physical properties of the two-dimensional Hubbard model for various band fillings. Results for the energy, magnetic moment, magnetic structure factor, and integrated optical spectral weight are presented. A comparison of the half-filled (〈n〉=1) and quarter-filled (〈n〉=0.5) bands is made using results for the momentum distribution 〈nk{n}_{k}nk​〉, the compressibility K, and the one-electron self-energy \ensuremath{\Sigma}(k,i${\ensuremath{\omega}}_{n}$), which shows that a gap exists in the one-electron excitations at half-filling but is absent for the one-quarter-filled case. At a filling of 〈n〉=0.87, the locus of k values for which 〈nk{n}_{k}nk​〉=0.5 is found to be close to the free Fermi surface for this filling.