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arXiv:cond-mat/0301188 · Reviews of Modern Physics

Exact dynamical mean-field theory of the Falicov-Kimball model

James K. Freericks, V. Zlatić

Published Oct 30, 2003• 350 citations
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Abstract

The Falicov-Kimball model was introduced in 1969 as a statistical model for metal-insulator transitions; it includes itinerant and localized electrons that mutually interact with a local Coulomb interaction and is the simplest model of electron correlations. It can be solved exactly with dynamical mean-field theory in the limit of large spatial dimensions, which provides an interesting benchmark for the physics of locally correlated systems. In this review, the authors develop the formalism for solving the Falicov-Kimball model from a path-integral perspective and provide a number of expressions for single- and two-particle properties. Many important theoretical results are examined that show the absence of Fermi-liquid features and provide a detailed description of the static and dynamic correlation functions and of transport properties. The parameter space is rich and one finds a variety of many-body features like metal-insulator transitions, classical valence fluctuating transitions, metamagnetic transitions, charge-density-wave order-disorder transitions, and phase separation. At the same time, a number of experimental systems have been discovered that show anomalies related to Falicov-Kimball physics [including ${\mathrm{YbInCu}}_{4},$ ${\mathrm{EuNi}}_{2}({\mathrm{Si}}_{1\ensuremath{-}x}{\mathrm{Ge}}_{x}{)}_{2},$ ${\mathrm{NiI}}_{2},$ and ${\mathrm{Ta}}_{x}\mathrm{N}].$

DOI
10.1103/revmodphys.75.1333

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The Falicov-Kimball model was introduced in 1969 as a statistical model for metal-insulator transitions; it includes itinerant and localized electrons that mutually interact with a local Coulomb interaction and is the simplest model of electron correlations. It can be solved exactly with dynamical mean-field theory in the limit of large spatial dimensions, which provides an interesting benchmark for the physics of locally correlated systems. In this review, the authors develop the formalism for solving the Falicov-Kimball model from a path-integral perspective and provide a number of expressions for single- and two-particle properties. Many important theoretical results are examined that show the absence of Fermi-liquid features and provide a detailed description of the static and dynamic correlation functions and of transport properties. The parameter space is rich and one finds a variety of many-body features like metal-insulator transitions, classical valence fluctuating transitions, metamagnetic transitions, charge-density-wave order-disorder transitions, and phase separation. At the same time, a number of experimental systems have been discovered that show anomalies related to Falicov-Kimball physics [including YbInCu4,{\mathrm{YbInCu}}_{4},YbInCu4​, EuNi2(Si1\ensuremath−xGex)2,{\mathrm{EuNi}}_{2}({\mathrm{Si}}_{1\ensuremath{-}x}{\mathrm{Ge}}_{x}{)}_{2},EuNi2​(Si1\ensuremath−x​Gex​)2​, NiI2,{\mathrm{NiI}}_{2},NiI2​, and TaxN].{\mathrm{Ta}}_{x}\mathrm{N}].Tax​N].
In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field theory (DMFT). The model describes a system, where electrons with spin-↓ are itinerant (with hopping amplitude t), whereas those with spin-↑ are localized. The particles interact via on-site U and intersite V density-density Coulomb interactions. We show that the HFA description of the ground state properties of the model is equivalent to the exact DMFT solution and provides a qualitatively correct picture also for a range of small temperatures. It does capture the discontinuous transition between ordered phases at U = 2V for small temperatures as well as correct features of the continuous order-disorder transition. However, the HFA predicts that the discontinuous boundary ends at the isolated-critical point (of the liquid-gas type) and it does not merge with the continuous boundary. This approach cannot also describe properly a change of order of the continuous transition for large V as well as various metal-insulator transitions found within the DMFT.
The extended Falicov-Kimball model is analyzed exactly in the ground state at half filling in the limit of large dimensions. In the model the on-site and the intersite density-density interactions between all particles are included. We determined the model's phase diagram and found a discontinuous transition between two different charge-ordered phases. Our analytical calculations show that the ground state of the system is insulating for any nonzero values of the interaction couplings. We also show that the dynamical mean-field theory and the static broken-symmetry Hartree-Fock mean-field approximation give the same results for the model at zero temperature. In addition, we prove using analytical expressions that at infinitesimally small, but finite, temperatures the system can be metallic.
The ground-state phase diagrams of the Falicov-Kimball model with local disorder are derived within the dynamical mean-field theory and using the geometrically averaged (``typical'') local density of states. Correlated metal, Mott insulator, and Anderson insulator phases are identified. The metal-insulator transitions are found to be continuous. The interaction and disorder compete with each other stabilizing the metallic phase against the occurring one of the insulators. The Mott and Anderson insulators are found to be continuously connected.
The statistical dynamical mean field theory is used to study the metal-insulator transition in the two-dimensional Falicov-Kimball model with local disorder. Within the theory, the local density of states and its distributions are calculated. As a measure of the metal-insulator transition driven by correlation and disorder, the most probable value of the local density of states is determined. The most probable value of the local density of states is found to exhibit a discontinuity when the system crosses from extended states to localization. A phase diagram is also presented.
By studying the Falicov--Kimball lattice model, we demonstrate that the correlation functions of local electrons can be written directly in the form of the partition function of conduction electrons with a time dependent external potential. These general expressions of the correlation functions are equivalent to the exact ones obtained by the dynamical mean field theory in infinite dimension limit. Moreover, we also prove that the asymptotic power-law behavior of the local electron correlation functions is universal in any dimensions, as long as the conduction electron excitation spectrum is gapless, regardless whether they are Landau Fermi liquid or not. This conclusion is also valid for other quantum many-particle systems, if the coupling between the conduction and local electrons is on-site or short-range Coulomb interaction.
We present a review of our recent work in extending the successful dynamical mean-field theory from the equilibrium case to nonequilibrium cases. In particular, we focus on the problem of turning on a spatially uniform, but possibly time varying, electric field (neglecting all magnetic field effects). We show how to work with a manifestly gauge-invariant formalism, and compare numerical calculations from a transient-response formalism to different types of approximate treatments, including the semiclassical Boltzmann equation and perturbation theory in the interaction. In this review, we solve the nonequilibrium problem for the Falicov-Kimball model, which is the simplest many-body model and the easiest problem to illustrate the nonequilibrium behavior in both diffusive metals and Mott insulators. Due to space restrictions, we assume the reader already has some familiarity both with the Kadanoff-Baym-Keldysh nonequilibrium formalism and with equilibrium dynamical mean-field theory; we provide a guide to the literature where additional details can be found.