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Physical review. B, Condensed matter

Physical quantities in nearly antiferromagnetic and superconducting states of the two-dimensional Hubbard model and comparison with cuprate superconductors

Torsten Dahm, Ludwig Tewordt

Published Jul 1, 1995• 126 citations
Publisher

Abstract

We have calculated within the fluctuation exchange approximation the full momentum and real-frequency dependence of the quasiparticle self-energy, the gap function, and the dynamic spin susceptibility for the two-dimensional Hubbard model near half filling. The spin-density-wave (SDW) instability is reached only asymptotically in the limit of infinite U or zero temperature. Near the SDW instability we find approximately marginal Fermi-liquid behavior, a pseudogap in the density of states, and a singlet ${\mathit{d}}_{\mathit{x}}^{2}$-${\mathit{y}}^{2}$ pairing instability. Below ${\mathit{T}}_{\mathit{c}}$, gaps open rapidly in the frequency spectra of the gap function, the quasiparticle scattering rate, and the density of states. The spectral density of the dynamic spin susceptibility agrees qualitatively with the neutron-scattering data on ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$${\mathrm{Sr}}_{\mathit{x}}$${\mathrm{CuO}}_{4}$. The quasiparticle scattering rate and spin-lattice relaxation rate ${\mathit{T}}_{1}^{\mathrm{\ensuremath{-}}1}$ decrease rapidly below ${\mathit{T}}_{\mathit{c}}$. The photoemission intensities along the antinode and node of the gap are in good agreement with the angle-resolved photoemission spectroscopy data on Bi 2212. Including next-nearest-neighbor hopping we obtain for sufficiently large coupling (U/t\ensuremath{\gtrsim}7) a broad commensurate neutron-scattering peak like the observed one in ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{6+\mathit{x}}$.

DOI
10.1103/physrevb.52.1297

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We have calculated within the fluctuation exchange approximation the full momentum and real-frequency dependence of the quasiparticle self-energy, the gap function, and the dynamic spin susceptibility for the two-dimensional Hubbard model near half filling. The spin-density-wave (SDW) instability is reached only asymptotically in the limit of infinite U or zero temperature. Near the SDW instability we find approximately marginal Fermi-liquid behavior, a pseudogap in the density of states, and a singlet dx2{\mathit{d}}_{\mathit{x}}^{2}dx2​-y2{\mathit{y}}^{2}y2 pairing instability. Below Tc{\mathit{T}}_{\mathit{c}}Tc​, gaps open rapidly in the frequency spectra of the gap function, the quasiparticle scattering rate, and the density of states. The spectral density of the dynamic spin susceptibility agrees qualitatively with the neutron-scattering data on {\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$${\mathrm{Sr}}_{\mathit{x}}$${\mathrm{CuO}}_{4}. The quasiparticle scattering rate and spin-lattice relaxation rate T1\ensuremath−1{\mathit{T}}_{1}^{\mathrm{\ensuremath{-}}1}T1\ensuremath−1​ decrease rapidly below Tc{\mathit{T}}_{\mathit{c}}Tc​. The photoemission intensities along the antinode and node of the gap are in good agreement with the angle-resolved photoemission spectroscopy data on Bi 2212. Including next-nearest-neighbor hopping we obtain for sufficiently large coupling (U/t\ensuremath{\gtrsim}7) a broad commensurate neutron-scattering peak like the observed one in {\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{6+\mathit{x}}.
The quasiparticle and spin excitation spectra in the 2D Hubbard model are calculated self-consistently as functions of momentum on the real frequency axis. Near half filling we obtain in the normal state a pseudogap in the density of states. The pairing state has ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ symmetry. Below Tc{T}_{c}Tc​, gaps open rapidly in the frequency spectra of the gap function, the quasiparticle scattering rate, and the density of states. The scattering rate and spin-lattice relaxation rate drop abruptly below Tc{T}_{c}Tc​. Our results are consistent with experiments on ${\mathrm{La}}_{2\ensuremath{-}x}{\mathrm{Sr}}_{x}\mathrm{Cu}{\mathrm{O}}_{4}$.
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.
Away from half filling and above its Neel temperature, the three-dimensional Hubbard model is a paramagnetic metal with antiferromagnetic spin fluctuations, where controlled momentum-resolved results have been lacking. Using connected-determinant diagrammatic Monte Carlo, we compute the momentum-resolved self-energy for n = 0.4-0.95, T/t = 0.05-0.33 and U/t = 4-8, and the full-zone spin susceptibility at twelve of these points, focusing on U/t = 4. At U/t = 4 and toward half filling the spin fluctuations become strong: for n = 0.7-0.9 at T/t = 0.14 they enhance the susceptibility peak up to sevenfold and raise the momentum-dependent part of the scattering rate to four to five times its second-order value. They are driven by an effective spin interaction screened to about 2U/3 and nearly uniform over the zone. Yet the peak height is set by the slightly smaller value of this interaction at the peak wave vector, and near magnetic order this small difference changes the height by a large factor. Two-particle self-consistent theory reproduces the peak because its sum rule fixes its single constant interaction near this value, but for n = 0.7-0.9 at T/t = 0.14 its self-energy overestimates the local scattering rate and underestimates the momentum-dependent part. Though strong, the fluctuations are short ranged, with a correlation length of at most about two lattice spacings, and for n = 0.7-0.9 and T/t >= 0.14 the scattering rate near the Fermi surface varies by at most about 1% at fixed band energy, without hot spots. At U/t = 4 dynamical mean-field theory (DMFT) reproduces the local scattering rate and quasiparticle weight within a few percent, and the nonlocal part it misses is approximately a function of the band energy. Strong spin fluctuations thus coexist with nearly isotropic quasiparticles, and the results provide a benchmark for extensions of DMFT and for spin-fluctuation theories.
Abstract 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 t , t ′ = − 0.3 t and t ″ = 0.2 t , respectively. The nonzero values of t ′ and t ″ lead to strong asymmetry in magnetic properties with respect to the hole and electron doping—for U = 8 t strong antiferromagnetic correlations are retained up to the electron concentration n ¯ ≈ 1.25 , while they are destroyed completely at n ¯ ≈ 0.87 . When the temperature is decreased to T ≲ 0.1 t , in a wide range of electron concentrations there appear narrow and intensive peaks at the Fermi level (FL) in densities of states. For U ≲ 6 t 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 Nd 2− x Ce x CuO 4 . 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.
We consider the slave-fermion--Schwinger-boson decomposition of a t-J model for a two-dimensional antiferromagnet in which the next-nearest-neighbor hopping is taken into account by an explicit t' term. This technique is particularly suitable to describe systems with low hole density, as in the parent phases of high-Tc{\mathit{T}}_{\mathit{c}}Tc​ superconducting (HTSC) materials, and we examine the experimental consequences of the model. Using mean-field states which admit finite spiral and off-diagonal order, we compute first the dynamic susceptibility \ensuremath{\chi}(q,\ensuremath{\omega}) from fluctuations in the boson (spin) degrees of freedom, and investigate a selected parameter regime for the model to seek features consistent with inelastic neutron scattering experiments on underdoped HTSC crystals. We find peaks in the scattered intensity at incommensurate wave vectors (\ensuremath{\pi}\ifmmode\pm\else\textpm\fi{}2k0{\mathit{k}}_{0}k0​,\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}) and (\ensuremath{\pi},\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}\ifmmode\pm\else\textpm\fi{}2k0{\mathit{k}}_{0}k0​), but within our approximation the q-integrated susceptibility as a function of frequency and temperature resembles that from spin-wave theory, which does not contain the scaling behavior over all values of \ensuremath{\omega}/T found experimentally. We show also the form of the nuclear magnetic resonance relaxation time ${\mathit{T}}_{1}^{\mathrm{\ensuremath{-}}1}$(T), which measures the zero-frequency limit of the susceptibility. The imaginary part of the physical electron Green function is a convolution of both fermionic (hole) and bosonic Green functions, and so incorporates the effect of spin dynamics on the charge motion. We calculate the photoemitted intensity, a direct experimental measurement of this quantity, focusing on its behavior near the hole pockets at (\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2,\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2) which characterize this type of model. The peak photocurrent occurs not at the hole Fermi surface, but at points separated from it by k0{\mathbf{k}}_{0}k0​ due to the boson incommensuration.
The spin and electronic spectra of the two-dimensional Hubbard model doped away from half-filling (n\ensuremath{\simeq}0.9) are calculated in a conserving fluctuation-exchange approximation for coupling U/t up to 7 and temperature down to 30 K. We find neither a spin-density wave nor a superconducting instability. The energy of the overdamped collective spin mode decreases as T decreases and U/t increases. The Wiedemann-Franz ratio of the thermal and electrical conductivities becomes smaller than the Sommerfeld value. We make comparison with experimental data on cuprates.