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GUTZWILLER APPROXIMATION IN DEGENERATE HUBBARD MODELS

Jian Ping Lu

Published Aug 14, 2021• 0 citations
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Abstract

Degenerate Hubbard models are studied using the Generalized-Gutzwiller-Approximation. It is found that the metal-insulator transition occurs at a finite correlation Uc when the average number of electrons per lattice site is an integer. The critical Uc depends sensitively on both the band degeneracy N and the filling x. A derivation is presented for the general expression of Uc(x,N) which reproduces all previously known Gutzwiller solutions, including that of the Boson Hubbard model. Effects of the lattice structure on the metal-insulator transition and the effective mass are discussed.

DOI
10.17615/brvt-a480

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Degenerate Hubbard models are studied using the Generalized-Gutzwiller-Approximation. It is found that the metal-insulator transition occurs at a finite correlation Uc when the average number of electrons per lattice site is an integer. The critical Uc depends sensitively on both the band degeneracy N and the filling x. A derivation is presented for the general expression of Uc(x,N) which reproduces all previously known Gutzwiller solutions, including that of the Boson Hubbard model. Effects of the lattice structure on the metal-insulator transition and the effective mass are discussed.
The details of the Generalized-Gutzwiller-Approximation in degenerate Hubbard models are presented. It is found that the metal-insulator transition occurs at a finite correlation Uc when the average number of electrons per lattice site is an integer. A derivation is given for the general expression of Uc(x, N) which reproduces all previously known Gutzwiller solutions, including that of the boson Hubbard model. The Uc depends sensitively on both the band degeneracy N and the filling x. Effects of the lattice structure on the metal-insulator transition and the effective mass are discussed.
Degenerate Hubbard models are studied using the Generalized-Gutzwiller-Approximation. It is found that the metal-insulator transition occurs at a finite correlation Uc when the average number of electrons per lattice site is an integer. The critical Uc depends sensitively on both the band degeneracy N and the filling x. A derivation is presented for the general expression of Uc(x,N) which reproduces all previously known Gutzwiller solutions, including that of the Boson Hubbard model. Effects of the lattice structure on the metal-insulator transition and the effective mass are discussed. PACS numbers: 71.10.+x,71.30.+h,74.70.W Typeset using REVTEX 1 The simple Hubbard model, where each lattice site is occupied by at most two electrons, has been extensively studied in recent years as a model of strongly correlated electron systems. 1,2 But in many systems, such as molecular solids C60 and AxC60, 3 the conduction band is degenerate which allows the occupation of more than two electrons per lattice site. For these systems, studying the degenerate Hubbard model on a lattice is the first step toward the understanding of electron-electronic correlations. Yet, there has been little progress since the pioneering works of Chao and Gutzwiller in early 1970s. 4 Recently, we succeeded in obtaining the Gutzwiller-like analytical solutions to degenerate Hubbard models using a scheme similar to the original Gutzwiller-Approximation. 5 A brief report of our results has been published. 6 The solution was used successfully to interpret the unusual metal-insulator transitions observed in fullerides AxC60. 6,7 In this paper we present details of our derivation and the approximation. In addition, effects of the crystal lattice structure on the metal-insulator transition and the effective mass are also investigated. We consider the N-fold degenerate Hubbard model defined on a lattice
We develop a new mean field-theory for systems with on-site correlations, like the Hubbard and Anderson models. It consists in a generalization of the saddle-point approximation to the functional integral representation proposed by Kotliar and Ruckenstein to more than one saddle point. It contains also the alloy analog approximation proposed by Hubbard as a particular case. For a half-filled Hubbard model and a model density of states appropriate for three dimensions, we obtain a metal to insulator transition as U increases. The effective Hamiltonian for the insulating phase contains two split bands (rather than only one with an extremely heavy mass) which reproduce correctly the Green’s functions of the atomic limit.
Mott metal-insulator transitions in an M-fold orbitally degenerate Hubbard model are studied by means of a generalization of the linearized dynamical mean-field theory. The method allows for an efficient and reliable determination of the critical interaction Uc for any integer filling n and different M at zero temperature. For half-filling a linear dependence of Uc on M is found. Inclusion of the (full) Hund's rule exchange J results in a strong reduction of Uc. The transition turns out to change qualitatively from continuous for J=0 to discontinuous for any finite J. This result is confirmed using the exact-diagonalization method for M=2.
A slave-boson functional-integral method has been developed for the Hubbard model with arbitrary, orbital degeneracy DDD. Its saddle-point mean-field theory is equivalent to the Gutzwiller approximation, as in the case of single-band Hubbard model. Our theory is applied to the doubly degenerate (D=2D = 2D=2) model, and numerical calculations have been performed for this model in the paramagnetic states. The effect of the exchange interaction on the metal-insulator (MI) transition is discussed. The critical interaction for the MI transition is analytically calculated as functions of orbital degeneracy and electron occupancy.