We study the t-J and the Hubbard models at zero temperature using exact-diagonalization techniques on \ensuremath{\surd}10 \ifmmode\times\else\texttimes\fi{} \ensuremath{\surd}10 and 4\ifmmode\times\else\texttimes\fi{}4 sites clusters. Quantum Monte Carlo simulation results on larger lattices are also presented. All electronic fillings have been analyzed for the three models. We have measured equal-time correlation functions corresponding to various types of order (ranging from ``standard'' staggered spin order to more ``exotic'' possibilities like chiral order), as well as various dynamical properties of these models. Upper bounds for the critical hole doping (
xc), where long-range antiferromagnetic order disappears, are presented. It was found that
xc is very small in agreement with experiments for the high-
Tc superconductors. For example, in the t-J model, ${\mathit{x}}_{\mathit{c}}$0.08 at J/t=0.4. However, short-distance spin correlations are important up to much higher dopings producing a sharp well-defined spin-wave-like peak in S(q=(\ensuremath{\pi},\ensuremath{\pi}),\ensuremath{\omega}). Regarding the possibility of phase separation in the Hubbard model, we have studied the behavior of the density of particles, 〈n〉, as a function of the chemical potential, using the Lanczos method on a 4\ifmmode\times\else\texttimes\fi{}4 Hubbard cluster, finding no indications of phase separation for any value of U/t. Then, we conclude that the t-J model at small J/t should not phase separate.In order to compare theoretical predictions with photoemission experiments, we evaluated the electronic density of states N(\ensuremath{\omega}), of the Hubbard and t-J models at several doping fractions. We found that upon doping the antiferromagnetic gap is filled for U\ensuremath{\sim}8t or smaller. The chemical potential moves across the insulating gap as one goes from electron to hole doping of the half-filled cluster, in agreement with x-ray absorption experiments but at variance with photoemission experiments. We have also calculated the optical conductivity, ${\mathrm{\ensuremath{\sigma}}}_{1}$(\ensuremath{\omega}), of the Hubbard and t-J models at all dopings on 4\ifmmode\times\else\texttimes\fi{}4 clusters. Results are compared with experiments and the weight of the Drude peak is presented as a function of couplings and dopings. Spectral weight found at small frequencies is associated with the mid-infrared band observed experimentally in ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$
SrxCuO4, and with the states filling the insulating gap in photoemission experiments. An overall good agreement with experiments in the normal state was found. Regarding the possibility of superconductivity n these models, we have studied s-, d-, and p-wave pairing correlations. Naively, the d-wave channel seems enhanced near half filling while the extended s-wave channel seems enhanced from half filling up to 40% doping.However, we found that the enhancement comes from short-distance effects and, thus, no numerical indications of superconductivity were found in these models. We emphasize the importance of analyzing the pairing correlations as a function of distance to distinguish between short- and long-distance effects in the susceptibilities. We also observed that spiral order is enhanced at small J/t and low doping. Uniform chiral rder is suppressed by dynamical holes while staggered chiral order may be enhanced, although with a small plaquette order parameter. We conclude with the observation that the simple one-band Hubbard model with intermediate values of U\ensuremath{\sim}8t may account for many of the ``anomalous'' properties of the normal state of the high-
Tc superconductors.
A qualitative and quantitative description (exact diagonalization of finite clusters) of the doping dependence of one-electron-removal and -addition spectral weights is given. A half-filled Hubbard system in the localized limit has two low-energy electron-addition (removal) states for each hole (electron) created by doping. In contrast, a charge-transfer system in the localized limit is fundamentally asymmetric between hole and electron doping. However, when the hybridization is increased this asymmetry disappears quickly and both holes and electrons introduced by doping show a strongly correlated behavior.
We have applied mean-field theory to calculate the spin-density-wave (SDW) order parameter \ensuremath{\Delta}, the chemical potential \ensuremath{\mu}, and the ground-state energy at various band fillings for the Hubbard model. We have found that at zero temperature and in the large-U limit, the SDW order parameter and the ground-state energy can be written as \ensuremath{\Delta}=U(1-x)/2-O(J) and
Eg=-U(1-x
)2/4-0(J). The chemical potential obtained here for x=0 and 1 agrees well with the result obtained by the exact-diagonalization calculation on a 4\ifmmode\times\else\texttimes\fi{}4 sites cluster by Dagotto et al. [Phys. Rev. B 45, 10 741 (1992)]. In the SDW phase, the mean-field theory gives an upward shift in the chemical potential as one dopes away from half-filling, which is in contrast with the exact-diagonalization calculations. This result indicates that the Mott-Hubbard gap is depressed much more rapidly in the mean-field theory than the exact-diagonalization calculation. The doping dependence of ground-state energy calculated here is in good agreement with the above numerical calculation for doping up to 0.5. Here, U is the intrasite Coulomb repulsion, x is doping concentration, J=4
t2/U is the superexchange interaction parameter, and t is the hopping integral for the nearest neighbors.
Since the discovery of half-filled cuprate to be a Mott insulator, the excitation spectra above the chemical potential for the unoccupied states has attracted much research attention. There were many theoretical works using different numerical techniques to study this problem, but many have reached different conclusions. One of the reasons is the lack of very detailed high-resolution experimental results for the theories to be compared with. Recently, the scanning tunneling spectroscopy [P. Cai et al., Nat. Phys. 12, 1047 (2016); C. Ye et al., Nat. Commun. 4, 1365 (2013)] on lightly doped Mott insulator with an antiferromagnetic order found the presence of in-gap states with energy of order half an eV above the chemical potential. The measured spectral properties with doping are not quite consistent with earlier theoretical works. Although the experiment has disorder and localization effect, but for the energy scale we will study here, a model without disorder is sufficed to illustrate the underlying physics. We perform a diagonalization method on top of the variational Monte Carlo calculation to study the evolution of antiferromagnetic Mott state with doped hole concentration in the Hubbard model. Our results found in-gap states that behave similarly with ones reported by STS. These in-gap states acquire a substantial amount of dynamical spectral weight transferred from the upper Hubbard band. The in-gap states move toward chemical potential with increasing spectral weight as doping increases. Our result also provides information about the energy scale of these in-gap states in relation with the Coulomb coupling strength
U.
Using symmetry considerations and exact diagonalization techniques, we examine the quantum numbers of the states that define the antiferromagnetic and superconducting gaps in the multiple-particle spectrum of the repulsive and attractive two-dimensional Hubbard models. Studying the behavior of the lowest-energy levels as a function of the chemical potential, we analyze all possible dopings in 10- and 16-site clusters for many values of U/t. The possibility of superconductivity in the repulsive Hubbard and in the t-J models is discussed.
Calculations of the single-particle spectral function for the two-band Hubbard model as a function of doping and nearest-neighbor Coulomb repulsion are performed on finite-size clusters. It is shown that for hole doping the effect of the nearest-neighbor Coulomb repulsion leads to the effective pinning of the Fermi energy, and to the creation of new states in the charge-transfer gap. For electron doping, however, the model behaves as a one-band Hubbard model with the Fermi energy moving into the conduction band. The results of this calculation are in qualitative agreement with some of the spectroscopic studies of the electronic structure at the Fermi energy of the high-temperature cuprate superconductors.