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arXiv:cond-mat/9712139 · Physical review. B, Condensed matter

Temperature-dependent electronic structure and ferromagnetism in the d=∞ Hubbard model studied by a modified perturbation theory

Thomas Wegner, Michael Potthoff, Wolfgang Nolting

Published Mar 15, 1998• 24 citations
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Abstract

The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the dispersions and the weights of the Hubbard bands in the strong-coupling regime for arbitrary fillings. Results are presented for the hypercubic and an fcc-type lattice. For the latter we find ferromagnetic solutions. The filling-dependent Curie temperature is compared with the results of a recent quantum Monte Carlo study.

DOI
10.1103/physrevb.57.6211

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•Jan 1, 2006•1 citation
The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the dispersions and the weights of the Hubbard bands in the strong-coupling regime for arbitrary fillings. Results are presented for the hypercubic and an fcc-type lattice. For the latter we find ferromagnetic solutions. The filling-dependent Curie temperature is compared with the results of a recent quantum Monte Carlo study.
We study the Hubbard model in dimension d= infinity , within an approximation that simultaneously reproduces the atomic limit and the weak-coupling limit up to second order in the interaction strength U. This method, which is a slightly modified version of an approximation suggested by Edwards and Hertz, is applied to the calculation of the self-energy and of the spectral function in the paramagnetic regime for different U, band fillings n, and temperatures T. We find Fermi-liquid behaviour for small U and (for half-filling n=0.5) a metal-insulator (Mott) transition at a critical value U cr , but also a metallic non-Fermi-liquid phase for intermediate values U<U cr . We compare our results with results obtained within the second-order perturbation theory in U and (at finite temperature) with the (essentially exact) quantum Monte Carlo (QMC) results. Qualitatively, the approximation reproduces the correct tendencies obtained by QMC, but in detail there are still discrepancies, in particular for intermediate values of U.
We develop an analytical expression for the self-energy of the infinite-dimensional Hubbard model that is correct in a number of different limits. The approach represents a generalization of the iterative perturbation theory to arbitrary fillings. In the weak-coupling regime perturbation theory to second order in the interaction U is recovered. The theory is exact in the atomic limit. The high-energy behavior of the self-energy up to order 1/E2{\mathrm{E}}^{2}E2 and thereby the first four moments of the spectral density are reproduced correctly. Referring to a standard strong-coupling moment method, we analyze the limit U->\ensuremath{\infty}. Different modifications of the approach are discussed and tested by comparing with the results of an exact diagonalization study.
We develop an analytical expression for the self-energy of the infinite-dimensional Hubbard model that is correct in a number of different limits. The approach represents a generalization of the iterative perturbation theory to arbitrary fillings. In the weak-coupling regime perturbation theory to second order in the interaction U is recovered. The theory is exact in the atomic limit. The high-energy behavior of the self-energy up to order 1/E 2 and thereby the first four moments of the spectral density are reproduced correctly. Referring to a standard strong-coupling moment method, we analyze the limit U ↦ → ∞. Different modifications of the approach are discussed and tested by comparing with the results of an exact diagonalization study. I.
Correlations of a one-dimensional doubly degenerate Hubbard model are studied for the one-quarter-filled case. Exact calculations on a four-site lattice show that a ferromagnetic state exists in the strong-coupling regime. For a one-dimensional chain, a strong-coupling effective Hamiltonian was studied using a self-consistent calculation, a high-temperature expansion, and quantum Monte Carlo simulations. The results provide information on the parameters needed for ferromagnetic correlations, and the temperature dependence of the spin and orbital correlations.
In this thesis we consider three different models for strongly correlated electrons, namely a multi-band Hubbard model as well as the spinless Falicov-Kimball model, both with a semi-elliptical density of states in the limit of infinite dimensions d, and the attractive Hubbard model on a square lattice in d=2.\n\nIn the first part, we study a two-band Hubbard model with unequal bandwidths and anisotropic Hund's rule coupling (J_z-model) in the limit of infinite dimensions within the dynamical mean-field theory (DMFT). Here, the DMFT impurity problem is solved with the use of quantum Monte Carlo (QMC) simulations. Our main result is that the J_z-model describes the occurrence of an orbital-selective Mott transition (OSMT), in contrast to earlier findings. We investigate the model with a high-precision DMFT \nalgorithm, which was developed as part of this thesis and which supplements QMC with a high-frequency expansion of the self-energy.\nThe main advantage of this scheme is the extraordinary accuracy of the numerical solutions, which can be obtained already with moderate computational effort, so that studies of multi-orbital systems within the DMFT+QMC are strongly improved. We also found that a suitably defined\nFalicov-Kimball (FK) model exhibits an OSMT, revealing the close connection of the Falicov-Kimball physics to the J_z-model in the OSM phase.\n\nIn the second part of this thesis we study the attractive Hubbard model in two spatial dimensions within second-order self-consistent perturbation theory.\nThis model is considered on a square lattice at finite doping and at low temperatures. Our main result is that the predictions of first-order perturbation theory (Hartree-Fock approximation) are renormalized by a factor of the order of unity even at arbitrarily weak interaction (U->0). The \nrenormalization factor q can be evaluated as a function of the filling n for 0<n<1. In the limit n->0, the q-factor vanishes, signaling the divergence of self-consistent perturbation theory in this limit. Thus we present the first asymptotically exact results at weak-coupling for the negative-U Hubbard model in d=2 at finite doping.