The authors have analysed finite clusters with different degrees of frustration on the basis of the conventional Hubbard model. In particular they have calculated the ground-state energy and certain correlation functions as a function of the interaction energy U. As U varies, a sharp transition is observed between two different structures for half-filled bands. The authors have studied these clusters not only for the case of a half-filled band but also for different numbers of holes. They found that the structure of the ground state depends critically on the total spin and the number of holes.
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.
The electronic, magnetic, and structural properties of small clusters are studied in the framework of the single-band Hubbard Hamiltonian. Results for various ground-state and excited-state many-body properties are presented, which were calculated exactly by means of Lanczos's numerical diagonalization method. A full geometry optimization is performed for N\ensuremath{\le}8 atoms by considering all possible nonequivalent cluster structures with fixed nearest-neighbor bond lengths. The most stable structure and the corresponding total spin S are obtained rigorously as a function of the Coulomb interaction strength U/t and number of electrons \ensuremath{\nu}. The resulting interplay between electron correlations, magnetism, and cluster structure is analyzed and the main trends as a function of N, U/t, and \ensuremath{\nu} are derived. The stability of cluster ferromagnetism is studied from two complementary points of view. First, for N\ensuremath{\le}8 and \ensuremath{\nu}=N+1, we determine exactly the stability of the ferromagnetic ground state with respect to electronic excitations and structural changes. It is shown that in small clusters the structural changes can be as important to the temperature dependence of the magnetization as the purely electronic excitations. Second, we determine the stability of the saturated ferromagnetic state with respect to single spin flips as a function of the band filling \ensuremath{\nu}/N. In this case a few selected larger clusters (7\ensuremath{\le}N\ensuremath{\le}43) in the strongly correlated limit (U/t\ensuremath{\rightarrow}+\ensuremath{\infty}) are considered. It is shown that the \ensuremath{\nu}/N dependence of the spin-flip energy \ensuremath{\Delta}${\mathrm{\ensuremath{\varepsilon}}}_{\mathrm{sf}}$ shows interesting electronic-shell-like oscillations, which reflect the characteristics of the single-particle energy-level structure and its dependence on the symmetry and size of the cluster. Finally, we conclude by discussing some of the limitations of the model together with relevant extensions. \textcopyright{} 1996 The American Physical Society.
The ground state of the two-dimensional Hubbard model on a square lattice is studied in the large-U limit in a half-filled band with a dynamical hole. For a 4\ifmmode\times\else\texttimes\fi{}4 lattice with hopping t=1 and coupling J
Jc\ensuremath{\approxeq}0.075, the ground state has zero momentum (k) and spin 15/2 (ferromagnetic background). For J\ensuremath{\ge}
Jc the ground state is degenerate with nonzero k and spin 1/2, in agreement with recent variational calculations. The nonzero k of the ground state comes from a nontrivial phase in the overlap of the spin states before and after a hole move. For small lattices we show that the effective Hamiltonian of the hole is that of a particle moving in a magnetic field. We also find that many of the features of the weak-coupling region carry over continuously to the strong-coupling region.
The ground-state wave function and energy are calculated for the one-band Hubbard Hamiltonian on a 4\ifmmode\times\else\texttimes\fi{}4 cluster of the square lattice up to first and second order of the on-site Coulomb repulsion U, respectively. Changes induced by a deviation of the number of electrons from half-filling (one electron per lattice site) are closely followed. Charge-charge and spin-spin correlation functions are directly obtained from the ground-state wave function and show the existence of antiferromagnetic correlations that extend over the whole cluster at half-filling. Correlations among sites separated by more than a lattice site diminish very rapidly as holes are introduced into the cluster. The analysis is extended to the negative-U case. Ground-state properties change qualitatively.
We present analytic results for ground-state properties of Hubbard-type models in terms of the Gutzwiller variational wave function with nonzero values of the magnetization m. In dimension
D=1 approximation-free evaluations are made possible by appropriate canonical transformations and an analysis of umklapp processes. We calculate the double occupation and the momentum distribution, as well as its discontinuity at the Fermi surface, for arbitrary values of the interaction parameter g, density n, and magnetization m. These quantities determine the expectation value of the one-dimensional Hubbard Hamiltonian for any symmetric, monotonically increasing dispersion ${\ensuremath{\epsilon}}_{k}.$ In particular for nearest-neighbor hopping and densities away from half filling the Gutzwiller wave function is found to predict ferromagnetic behavior for sufficiently large interaction U.