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Physical review. B, Condensed matter

Approximate treatment of a two-dimensional anisotropic Peierls-Hubbard model

Ben Hur Bernhard, J. R. Iglesias

Published May 15, 1993• 6 citations
Publisher

Abstract

A Green-function formalism is presented to study a Peierls-Hubbard Hamiltonian in two dimensions. The lattice consists of parallel dimerized chains with alternating nearest-neighbor hoppings t and ${\mathit{t}}_{\mathrm{\ensuremath{\parallel}}}$ and another hopping ${\mathit{t}}_{\mathrm{\ensuremath{\perp}}}$ between different chains. The method treats the interdimer hopping as a perturbation and yields exact results in the uncorrelated case and for isolated dimers. The calculated spectral functions exhibit a number of narrow subbands with typical low-dimensional singularities. The dependence of the gap at the Fermi level on the electron-electron interaction U agrees qualitatively with the exact result in the known one-dimensional nondimerized limit. The paramagnetic susceptibility shows a maximum structure at low temperatures that is enhanced by U and by dimerization and a Curie-Weiss behavior at high temperatures.

DOI
10.1103/physrevb.47.12408

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Progress of Theoretical Physics Supplement•Jan 1, 2000•0 citations
A Green-function formalism is presented to study a Peierls-Hubbard Hamiltonian in two dimensions. The lattice consists of parallel dimerized chains with alternating nearest-neighbor hoppings t and t\ensuremath∥{\mathit{t}}_{\mathrm{\ensuremath{\parallel}}}t\ensuremath∥​ and another hopping t\ensuremath⊥{\mathit{t}}_{\mathrm{\ensuremath{\perp}}}t\ensuremath⊥​ between different chains. The method treats the interdimer hopping as a perturbation and yields exact results in the uncorrelated case and for isolated dimers. The calculated spectral functions exhibit a number of narrow subbands with typical low-dimensional singularities. The dependence of the gap at the Fermi level on the electron-electron interaction U agrees qualitatively with the exact result in the known one-dimensional nondimerized limit. The paramagnetic susceptibility shows a maximum structure at low temperatures that is enhanced by U and by dimerization and a Curie-Weiss behavior at high temperatures.
We study the crossover from the one-dimensional to the two-dimensional Hubbard model in the photoemission spectra of weakly coupled chains. The chains with on-site repulsion are treated using the spin-charge factorized wave function, known to provide an accurate description of the dynamics of the model in the strong coupling limit, while the hoppings between the chains are considered as a perturbation. We calculate dynamical spectral functions at all energies in the random-phase approximation by resuming an infinite set of diagrams. Even though the hoppings drive the system from a fractionalized Luttinger-liquid-like system to a Fermi-liquid-like system at low energies, significant characteristics of the one-dimensional system remain in the two-dimensional system. Furthermore, we find that, of introducing (frustrated) hoppings beyond the nearest-neighbor one, the interference effects increase the energy and momentum range of the one-dimensional character.
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ with respect to the lattice sites is considered as the basic variable. The corresponding interaction-energy functional $W[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ is defined by Levy's constrained search. Exact numerical results are obtained for $W({\ensuremath{\gamma}}_{12},{\ensuremath{\gamma}}_{23}),$ where ${\ensuremath{\gamma}}_{12}={\ensuremath{\gamma}}_{i,i+1}$ for odd i and ${\ensuremath{\gamma}}_{23}={\ensuremath{\gamma}}_{i,i+1}$ for even i are the nearest-neighbor density-matrix elements along the chain. The domain of representability of ${\ensuremath{\gamma}}_{\mathrm{ij}}$ and the functional dependence of $W({\ensuremath{\gamma}}_{12},{\ensuremath{\gamma}}_{23})$ are analyzed. A simple, explicit approximation to $W({\ensuremath{\gamma}}_{12},{\ensuremath{\gamma}}_{23})$ is proposed, which is derived from scaling properties of W, exact dimer results, and known limits. Using this approximation, LDFT is applied to determine ground-state properties and charge-excitation gaps of finite and infinite dimerized chains as a function of the Coulomb-repulsion strength U/tU/tU/t and of the alternation $\ensuremath{\delta}t$ of the hopping integrals tij{t}_{\mathrm{ij}}tij​ ${(t}_{\mathrm{ij}}=t\ifmmode\pm\else\textpm\fi{}\ensuremath{\delta}t).$ The accuracy of the method is demonstrated by comparison with available exact solutions and accurate numerical calculations. Goals and limitations of the present approach are discussed particularly concerning its ability to describe the crossover from weak to strong electron correlations.
The dimerized-chain Hubbard model is characterized by a Coulomb energy UUU and two alternating transfer constants, an intradimer constant ttt, and a smaller interdimer constant ${t}^{\ensuremath{'}}$. We have used thermodynamic perturbation theory to treat the half-filled-band case, taking the interdimer transfer as the perturbation term. The unperturbed problem is a lattice of isolated dimers. We give the energy, specific heat, and magnetic susceptibility as functions of temperature for the unperturbed case and for the first nonvanishing order in the perturbation. The results are consistent with the U=0U=0U=0 case, which is solved exactly. The interdimer transfer ${t}^{\ensuremath{'}}$ has the effect of distorting the peaks in the specific heat and reducing the susceptibility; this is shown graphically.
The zero-temperature spectral properties and Fermi surface (FS) anomalies of hole-doped 2D Hubbard model with anisotropic nearest-neighbor hopping are evaluated using the perturbation theory. The nested sections of the FS, which are always present in the anisotropic model, are found to expand with the strength of Coulomb correlation U. The renormalized FS and the low-energy part of the density of states obtained for small anisotropy and large U are similar to those obtained for large anisotropy and small U. The effect of correlation at low doping can best be described as an enhancement of the hopping anisotropy. The anomalous spectral features are mainly due to the van Hove singularities, which give rise to the momentum dependence of the self-energy.
Electronic states in the two-dimensional Hubbard model are studied in the doped paramagnetic states by use of the auxiliary boson approach. Four auxiliary bosons are introduced by means of the Hubbard-Stratonovich transformation within the functional integral treatment. These bosons correspond to one charge and three spin fluctuations. An effective model is formulated. Going beyond the boson fluctuations around the saddle point, the single-electron Green's function including one-loop self-energy effects of fermion-boson interaction is derived. The behavior of the fermion self-energy, spectral functions, and density of states are investigated for several values of the Coulomb interaction UUU within the limit imposed by the Stoner criterion and also for small and moderate doping concentrations $\ensuremath{\delta}$. For small doping $(\ensuremath{\delta}=0.2)$, as UUU approaches a value determined by the Stoner criterion, the spin-boson spectrum has a striking low-energy enhancement around $\mathbf{q}\ensuremath{\sim}2{\mathbf{k}}_{F}.$ This enhancement of the spin fluctuation causes a non-Fermi-liquid-like low-energy $\ensuremath{\omega}$ linear dependence in the imaginary part of the self-energy. Due to the self-energy effects, band splittings and a band narrowing are produced in the spectral functions. As a consequence of this, the density of states has pseudogap structures around the quasiparticle band with a narrow bandwidth on the Fermi energy. These features seem to be precursors of the metal-insulator (Mott-Hubbard) transition and they might be related to the spin-gap phenomena observed in high-Tc{T}_{c}Tc​ materials. Our results for the density of states, the spectral function, and the band dispersions show qualitative agreement with the data of finite-size cluster simulations.