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arXiv:cond-mat/0104478 · Physical review. B, Condensed matter

Local dynamics and strong correlation physics: One- and two-dimensional half-filled Hubbard models

Tudor D. Stanescu, Philip Phillips

Published Nov 28, 2001• 17 citations
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Abstract

We report on a nonperturbative approach to the one-dimensional (1D) and two-dimensional (2D) Hubbard models that is capable of recovering both strong- $(U\ensuremath{\gg}t)$ and weak-coupling $(U\ensuremath{\ll}t)$ limits, with U the on-site Coulomb repulsion and t the kinetic energy. Dynamical corrections to the electron self-energy in the single particle Green function are explicitly included by expanding in terms of the 16 eigenstates that characterize two nearest neighbor sites. We first show that even when U is much smaller than the bandwidth, the Mott-Hubbard gap never closes at half filling in both 1D and 2D. Consequently, the Hubbard model at half filling is always in the strong-coupling nonperturbative regime. For both large and small U, we find that the population of nearest-neighbor singlet states approaches a value of order unity as $\stackrel{\ensuremath{\rightarrow}}{T}0$ as would be expected for antiferromagnetic order. We also find that the double occupancy is a smooth monotonic function of U and approaches the anticipated noninteracting limit of $1/4$ as $\stackrel{\ensuremath{\rightarrow}}{U}0$ and vanishes as $\stackrel{\ensuremath{\rightarrow}}{U}\ensuremath{\infty}.$ Finally, we compute the heat capacity $[C(T,U)]$ for both 1D and 2D. Our results for 1D at moderate to high temperatures are in quantitative agreement with those of the exact Bethe ansatz solution, differing by no more than $1%.$ In addition, we find that in 2D, the $C(T,U)$ curves vs T for different values of U exhibit a universal crossing point at two characteristic temperatures $T\ensuremath{\approx}1.7t\ifmmode\pm\else\textpm\fi{}0.1t$ and $T\ensuremath{\approx}0.4\ifmmode\pm\else\textpm\fi{}0.1t$ as is seen universally in Hubbard models and experimentally in a wide range of strongly correlated systems such as ${}^{3}\mathrm{He},$ ${\mathrm{UBe}}_{3},$ and ${\mathrm{CeCu}}_{6\ensuremath{-}x}{\mathrm{Al}}_{x}.$ The success of this method in recovering well-established results that stem fundamentally from the Coulomb interaction suggests that local dynamics are at the heart of the physics of strongly correlated systems.

DOI
10.1103/physrevb.64.235117

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Though most fermionic Mott insulators order at low temperatures, ordering is ancillary to their insulating behavior. Our emphasis here is on disentangling ordering from the intrinsic strongly correlated physics of a doped half-filled band. To this end, we focus on the two-dimensional Hubbard model. Because the charge gap arises from on-site correlations, we have been refining the nonperturbative approach of Matsumoto and Mancini [Phys. Rev. B 55, 2095 (1997)] which incorporates local physics. Crucial to this method is a self-consistent two-site dynamical cluster expansion which builds in the nearest-neighbor energy scale J. At half-filling, we find that the spectral function possesses a gap of order U and is devoid of any coherent quasiparticle peaks although ordering or charge fractionalization are absent. At low temperatures, local antiferromagnetic correlations emerge. In the doped case, we find that the Fermi surface exceeds the Luttinger volume. The breakdown of Luttinger's theorem in the underdoped regime is traced both to the dynamically generated Mott gap as well to a nonvanishing of the imaginary part of the self-energy at the Fermi level. Spectral weight transfer across the Mott gap also emerges as a ubiquitous feature of a doped Mott insulator and suggests that high- and low-energy scales are inseparable. Additionally in the underdoped regime, we find that a pseudogap exists in the single-particle density of states as well as in the heat capacity. The pseudogap (which is set by the energy scale t2/U){t}^{2}/U)t2/U) is argued to be a ubiquitous feature of a lightly doped Mott state and simply represents the fact that hole transport involves double occupancy. In analogy with the Mott gap and antiferromagnetism, we propose that ordering may also accompany the formation of a pseudogap. We suggest a current pattern within a one-band model that preserves translational but breaks time-reversal symmetry along the canonical x and y axes but not along $x=\ifmmode\pm\else\textpm\fi{}y$ that is consistent with the experimental observations. Finally, we show that the Hall coefficient in a doped Mott insulator must change sign at a doping level x<1/3.x<1/3.x<1/3. The sign change is tied to a termination of strong correlation physics in the doped Mott state.
We describe a low-temperature approach to the two-dimensional half-filled Hubbard model which allows us to study both antiferromagnetism and single-particle properties. This approach ignores amplitude fluctuations of the antiferromagnetic (AF) order parameter and is valid below a crossover temperature TX{T}_{X}TX​ which marks the onset of AF short-range order. Directional fluctuations (spin waves) are described by a nonlinear sigma model $(\mathrm{NL}\ensuremath{\sigma}\mathrm{M})$ that we derive from the Hubbard model. The parameters of the $\mathrm{NL}\ensuremath{\sigma}\mathrm{M}$---the spin stiffness and spin-wave velocity---are calculated as a function of the Coulomb repulsion U. The $\mathrm{NL}\ensuremath{\sigma}\mathrm{M}$ is solved by a saddle-point approximation within the CP1{\mathrm{CP}}^{1}CP1 representation where the N\'eel field is parametrized by two Schwinger bosons. At zero temperature, there is always Bose condensation of the Schwinger bosons, which signals AF long-range order for any value of the Coulomb repulsion. At finite temperature, the AF long-range order is suppressed (in agreement with the Mermin-Wagner theorem), but the AF correlation length remains exponentially large. In the CP1{\mathrm{CP}}^{1}CP1 representation, the fermion field is naturally expressed as the product of a Schwinger boson and a pseudofermion whose spin is quantized along the (fluctuating) N\'eel field. This allows us to write the fermion Green's function as the product (in direct space) of the Schwinger boson propagator (which is derived from the $\mathrm{NL}\ensuremath{\sigma}\mathrm{M})$ and the pseudofermion propagator. At zero temperature and weak coupling, our results are typical of a Slater antiferromagnet. The AF gap is exponentially small; there are well-defined Bogoliubov quasiparticles (QP's) (carrying most of the spectral weight) coexisting with a high-energy incoherent excitation background. As U increases, the Slater antiferromagnet progressively becomes a Mott-Heisenberg antiferromagnet. The Bogoliubov bands evolve into Mott-Hubbard bands separated by a large AF gap. A significant fraction of spectral weight is transferred from the Bogoliubov QP's to incoherent excitations. At finite temperature, there is a metal-insulator transition between a pseudogap phase at weak coupling and a Mott-Hubbard insulator at strong coupling. Finally, we point out that our results straightforwardly translate to the half-filled attractive Hubbard model, where the $\mathbf{q}=(\ensuremath{\pi},\ensuremath{\pi})$ charge and q=0\mathbf{q}=0q=0 pairing fluctuations combine to form an order parameter with SO(3) symmetry.
The one-dimensional Hubbard model at half-filling is studied in the framework of the Composite Operator Method using a static approximation. A solution characterized by strong antiferromagnetic correlations and a gap for any non-zero on-site interaction U is found. The corresponding ground-state energy, double occupancy and specific heat are in excellent agreement with those obtained within the Bethe Ansatz. These results show that the Composite Operator Method is an appropriate framework for the half-filled Hubbard chain and can be applied to evaluate properties, like the correlation functions, which cannot be obtained by means of the Bethe Ansatz, except for some limiting cases.
The half-filled Hubbard model on the Bethe lattice with coordination number z=3z=3z=3 is studied using the density-matrix renormalization group (DMRG) method. Ground-state properties such as the energy EEE, average local magnetization $ $, its fluctuations $ - ^2$ and various spin correlation functions $ - $ are determined as a function of the Coulomb interaction strength U/tU/tU/t. The calculated local magnetic moments $ $ increase monotonically with increasing Coulomb repulsion U/tU/tU/t forming an antiferromagnetic spin-density-wave state which matches the two sublattices of the bipartite Bethe lattice. At large U/tU/tU/t, $ $ is strongly reduced with respect to the saturation value 1/2 due to exchange fluctuations between nearest neighbors (NN) spins (∣∣≃0.35| |\simeq 0.35∣∣≃0.35 for U/t→+∞U/t\to +\inftyU/t→+∞). $ - ^2$ shows a maximum for U/t=2.4U/t=2.4U/t=2.4--2.9 which results from the interplay between the usual increase of $ $ with increasing U/tU/tU/t and the formation of important permanent moments $ $ at large U/tU/tU/t. NN sites show antiferromagnetic spin correlations which increase with increasing Coulomb repulsion. In contrast next NN sites are very weakly correlated over the whole range of U/tU/tU/t. The accuracy of the DMRG results is discussed by comparison with tight-binding exact results, independent DMRG calculations for the Heisenberg model and simple first-order perturbation estimates.
PACS. 71.10.−w – Theories and models of many electron systems. PACS. 71.10.Fd – Lattice fermion models. PACS. 71.15.Th – Other methods. Abstract. – The one-dimensional Hubbard model at half-filling is studied in the framework of the Composite Operator Method using a static approximation. A solution characterized by strong antiferromagnetic correlations and a gap for any nonzero on-site interaction U is found. The corresponding ground-state energy, double occupancy and specific heat are in excellent agreement with those obtained within the Bethe Ansatz. These results show that the Composite Operator Method is an appropriate framework for the half-filled Hubbard chain and can be applied to evaluate properties, like the correlation functions, which cannot be obtained by means of the Bethe Ansatz, except for some limiting cases. Introduction. – New materials whose physics is dominated by electron correlations in narrow energy bands are actually a challenge for solid state physicists. The treatment of such systems is not trivial due to the competition between itinerant and localized behaviour of the electrons in these bands. The Hubbard Hamiltonian [1] is regarded as the simplest model
Abstract We consider the extended Hubbard model on a two-dimensional square lattice at half-filling. The model is investigated using the strong coupling diagram technique. We sum infinite series of ladder diagrams allowing for full-scale charge and spin fluctuations and the actual short-range antiferromagnetic order for nonzero temperatures. In agreement with earlier results, we find the first-order phase transition in the charge subsystem occurring at v = v c ≳ U/4 with v and U the intersite and on-site Coulomb repulsion constants. The transition reveals itself in an abrupt sign change of a sharp maximum in the zero-frequency charge susceptibility at the corner of the Brillouin. States arising at the transition have alternating deviations of electron occupations from the mean value on neighboring sites. Due to fluctuations, these alternating occupation deviations have short-range order. For the considered parameters, such behavior is found for U ≲ 5t with t the hopping constant. For the insulating case U ≳ 6t, in which the transition is not observed, we find a continuous growth of the Mott gap with v. The evolution of the electron density of states with increasing v is also considered.