Screened-interaction expansion for the Hubbard model and determination of the quantum Monte Carlo Fermi surface

We develop a systematic self-consistent perturbative expansion for the self energy of Hubbard-like models. The interaction lines in the Feynman diagrams are dynamically screened by the charge fluctuations in the system. Although the formal expansion is exact-assuming that the model under the study is perturbative-only if diagrams to all orders are included, it is shown that for large-on-site-Coulomb-repulsion-U systems weak-coupling expansions to a few orders may already converge. We show that the screened interaction for the large-U system can be vanishingly small at a certain intermediate electron filling; and it is found that our approximation for the imaginary part of the one-particle self energy agrees well with the QMC results in the low energy scales at this particular filling. But, the usefulness of the approximation is hindered by the fact that it has the incorrect filling dependence when the filling deviates from this value. We also calculate the exact QMC Fermi surfaces for the two-dimensional (2-D) Hubbard model for several fillings. Our results near half filling show extreme violation of the concepts of the band theory; in fact, instead of growing, Fermi surface vanishes when doped toward the half-filled Mott-Hubbard insulator. Sufficiently away from half filling, noninteracting-like Fermi surfaces are recovered. These results combined with the Luttinger theorem might show that diagrammatic expansions for the nearly-half-filled Hubbard model are unlikely to be possible; however, the nonperturbative part of the solution seems to be less important as the filling gradually moves away from one half. Results for the 2-D one-band Hubbard model for several hole dopings are presented. Implications of this study for the high-temperature superconductors are also discussed.Comment: 11 pages, 12 eps figures embedded, REVTeX, submitted to Phys. Rev. B; (v2) minor revisions, scheduled for publication on November 1

Numerical Study of a Two-Dimensional Quantum Antiferromagnet with Random Ferromagnetic Bonds

A Monte Carlo method for finite-temperature studies of the two-dimensional quantum Heisenberg antiferromagnet with random ferromagnetic bonds is presented. The scheme is based on an approximation which allows for an analytic summation over the realizations of the randomness, thereby significantly alleviating the ``sign problem'' for this frustrated spin system. The approximation is shown to be very accurate for ferromagnetic bond concentrations of up to ten percent. The effects of a low concentration of ferromagnetic bonds on the antiferromagnetism are discussed.Comment: 11 pages + 5 postscript figures (included), Revtex 3.0, UCSBTH-94-2

Spectral weight function for the half-filled Hubbard model: a singular value decomposition approach

The singular value decomposition technique is used to reconstruct the electronic spectral weight function for a half-filled Hubbard model with on-site repulsion $U=4t$ from Quantum Monte Carlo data. A two-band structure for the single-particle excitation spectrum is found to persist as the lattice size exceeds the spin-spin correlation length. The observed bands are flat in the vicinity of the $(0,\pi),(\pi,0)$ points in the Brillouin zone, in accordance with experimental data for high-temperature superconducting compounds.Comment: 4 pages, Revtex

Pairing Correlations on t-U-J Ladders

Pairing correlations on generalized t-U-J two-leg ladders are reported. We find that the pairing correlations on the usual t-U Hubbard ladder are significantly enhanced by the addition of a nearest-neighbor exchange interaction J. Likewise, these correlations are also enhanced for the t-J model when the onsite Coulomb interaction is reduced from infinity. Moreover, the pairing correlations are larger on a t-U-J ladder than on a t-Jeff ladder in which Jeff has been adjusted so that the two models have the same spin gap at half-filling. This enhancement of the pairing correlations is associated with an increase in the pair-binding energy and the pair mobility in the t-U-J model and point to the importance of the charge transfer nature of the cuprate systems

Raman Response in Doped Antiferromagnets

The resonant part of the $B_{1g}$ electronic Raman scattering response is calculated within the $t-J$ model on a planar lattice as a function of temperature and hole doping, using a finite-temperature diagonalization method for small systems. Results, directly applicable to experiments on cuprates, reveal on doping a very pronounced increase of the width of the two-magnon Raman peak, accompanied by a decrease of the total intensity. At the same time the peak position does not shift substantially in the underdoped regime.Comment: 11 pages revtex, 3 postscript figures. Minor corrections and changes from previous version, to be published in Phys. Rev.

Pairing Correlations in a Generalized Hubbard Model for the Cuprates

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.Comment: 5 pages, 5 figure

Charge and spin excitations of insulating lamellar copper oxides

A consistent description of low-energy charge and spin responses of the insulating Sr_2CuO_2Cl_2 lamellar system is found in the framework of a one-band Hubbard model which besides $U$ includes hoppings up to 3^{rd} nearest-neighbors. By combining mean-field calculations, exact diagonalization (ED) results, and Quantum Monte Carlo simulations (QMC), we analyze both charge and spin degrees of freedom responses as observed by optical conductivity, ARPES, Raman and inelastic neutron scattering experiments. Within this effective model, long-range hopping processes flatten the quasiparticle band around $(0,\pi)$. We calculate also the non-resonant A_{1g} and B_{1g} Raman profiles and show that the latter is composed by two main features, which are attributed to 2- and 4-magnon scattering.Comment: 6 pages, 3 figures, To be published in PRB (july

Phase separation and valence instabilities in cuprate superconductors. Effective one-band model approach

We study the Cu-O valence instability (VI) and the related phase separation (PS) driven by Cu-O nearest-neighbor repulsion $U_{pd}$, using an effective extended one-band Hubbard model ($H_{eff}$) obtained from the extended three-bandHubbard model, through an appropriate low-energy reduction. $H_{eff}$ is solved by exact diagonalization of a square cluster with 10 unit cells and also within a slave-boson mean-field theory. Its parameters depend on doping for $U_{pd}\neq 0$ or on-site O repulsion $U_p\neq 0$. The results using both techniques coincide in that there is neither VI nor PS for doping levels $x<0.5$ if $U_{pd}\lesssim 2$ eV. The PS region begins for $U_{pd}\gtrsim 2$ eV at large doping $x>0.6$ and increases with increasing $U_{pd}$. The PS also increases with increasing on-site Cu repulsion $U_d$.Comment: 16 pages and 10 figures in postscript format, compressed with uufile

Role of Van Hove Singularities and Momentum Space Structure in High-Temperature Superconductivity

There is a great deal of interest in attributing the high critical temperatures of the cuprates to either the proximity of the Fermi level to a van Hove singularity or to structure of the superconducting pairing potential in momentum space far from the Fermi surface. We examine these ideas by calculating the critical temperature Tc for model Einstein-phonon- and spin-fluctuation-mediated superconductors within both the standard, Fermi-surface-restricted Eliashberg theory and the exact mean field theory, which accounts for the full momentum structure of the pairing potential and the energy dependence of the density of states. By using two models of spin-fluctuation-mediated pairing in the cuprates, we demonstrate that our results are independent of the details of the dynamical susceptibility, which is taken to be the pairing potential. We also compare these two models against available neutron scattering data, since these data provide the most direct constraints on the susceptibility. We conclude that the van Hove singularity does not drastically alter Tc from its value when the density of states is constant and that the effect of momentum structure is significant but secondary in importance to that of the energy dependence in the density of states.Comment: 23 pages, 6 figures upon request, revtex version 2, vHs-