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Physical Review B

Inhomogeneous phases in the Falicov-Kimball model: Dynamical mean-field approximation

Minh-Tien Tran

Published May 1, 2006• 17 citations
Publisher

Abstract

An inhomogeneous dynamical mean-field approximation is proposed to investigate inhomogeneous phases of strongly correlated electron systems. The approximation is based on the dynamical mean-field theory and the direct lattice space representation. Within the approximation the self-energy although is a local function of frequency, but it still depends on the lattice site. Applied the inhomogeneous dynamical mean-field approximation to the Falicov-Kimball model on a square lattice, various inhomogeneous phases are obtained. For intermediate couplings these phases are characterized by charge ordered clusters embedding in an almost homogeneous surrounding. The topology of the charge configuration of the clusters depends on the electron density and the number of ions. The clustered phases are a realization of the coexistence of the charge checkerboard ordering and segregation.

DOI
10.1103/physrevb.73.205110

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An inhomogeneous dynamical mean-field approximation is proposed to investigate inhomogeneous phases of strongly correlated electron systems. The approximation is based on the dynamical mean-field theory and the direct lattice space representation. Within the approximation the self-energy although is a local function of frequency, but it still depends on the lattice site. Applied the inhomogeneous dynamical mean-field approximation to the Falicov-Kimball model on a square lattice, various inhomogeneous phases are obtained. For intermediate couplings these phases are characterized by charge ordered clusters embedding in an almost homogeneous surrounding. The topology of the charge configuration of the clusters depends on the electron density and the number of ions. The clustered phases are a realization of the coexistence of the charge checkerboard ordering and segregation.
We introduce an extension of the dynamical mean-field approximation (DMFA) that retains the causal properties and generality of the DMFA, but allows for systematic inclusion of nonlocal corrections. Our technique maps the problem to a self-consistently embedded cluster. The DMFA (exact result) is recovered as the cluster size goes to 1 (infinity). As a demonstration, we study the Falicov-Kimball model using a variety of cluster sizes. We show that the sum rules are preserved, the spectra are positive definite, and the nonlocal correlations suppress the charge-density wave transition temperature.
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​, ${\mathrm{EuNi}}_{2}({\mathrm{Si}}_{1\ensuremath{-}x}{\mathrm{Ge}}_{x}{)}_{2},$ NiI2,{\mathrm{NiI}}_{2},NiI2​, and TaxN].{\mathrm{Ta}}_{x}\mathrm{N}].Tax​N].
In this chapter, we present a bird’s-eye view of dynamical mean field theory (DMFT) and its extensions to highly correlated systems. We first demonstrate the elementary introduction to DMFT on a single site with detailed derivations and then a solution of the simple interacting models: the Hubbard model and the Falicov–Kimball model on infinite dimensional Bethe lattice using DMFT. Thereafter, we focus on two kinds of non-local extensions of single-site DMFT - (a) cluster dynamical mean field theory (CDMFT) on real space and (b) dynamical cluster approximation (DCA) on momentum space. Finally, we conclude the chapter with the application of DMFT combining with density functional theory (DFT) in the real-material systems (LDA+DMFT).
We recently introduced the dynamical cluster approximation (DCA), a technique that includes short-ranged dynamical correlations in addition to the local dynamics of the dynamical mean-field approximation while preserving causality. The technique is based on an iterative self-consistency scheme on a finite-size periodic cluster. The dynamical mean-field approximation (exact result) is obtained by taking the cluster to a single site (the thermodynamic limit). Here, we provide details of our method, explicitly show that it is causal, systematic, $\ensuremath{\Phi}$ derivable, and that it becomes conserving as the cluster size increases. We demonstrate the DCA by applying it to a quantum Monte Carlo and exact enumeration study of the two-dimensional Falicov-Kimball model. The resulting spectral functions preserve causality, and the spectra and the charge-density-wave transition temperature converge quickly and systematically to the thermodynamic limit as the cluster size increases.
The Hubbard model (HM) and the Falicov-Kimball model (FKM), which are two standard models of strongly correlated electrons, provide an interesting benchmark for the physics of locally correlated systems. We study the intermediate model, mass-imbalanced Hubbard model at half-filling on a 2D square lattice which connects continuously the HM to the FKM.We employ dynamical mean field theory (DMFT) and dynamical cluster approximation (DCA) using continuous-time auxiliary field method (CT-AUX) as self-consistent impurity solver to study the single particle spectral function and self-energy allowing us to map-out the phase diagram of the system. Solutions to the mass-imbalanced model cannot enforce paramagnetic self-consistency and therefore at low temperature result in paramagnetic (PM) to antiferromagnetic (AFM) transition. In addition, in the PM state and at finite temperature, we observed a spin dependent crossover from Fermi liquid (FL) regime to non-Fermi liquid (nFL) regime in which the FL regime is destroyed, monotonically, induced not only by the interaction but also by the mass imbalance. We present the results for small cluster DCA and explore its dependency on cluster size as well.
It is long known that the best single-site coherent potential approximation falls short of describing Anderson localization. Here, we study a binary alloy disorder [or equivalently, a spinless Falicov-Kimball (FK)] model and construct a dominantly analytic cluster extension that treats intracluster (1/d,d=(1/d,\phantom{\rule{0.16em}{0ex}}d=(1/d,d= spatial dimension) correlations exactly. We find that, in general, the irreducible two-particle vertex exhibits clear nonanalyticities before the band splitting transition of the Hubbard type occurs, signaling onset of an unusual type of localization at strong coupling. Using time-dependent response to a sudden local quench as a diagnostic, we find that the long-time wave-function overlap changes from a power-law to an anomalous form at strong coupling, lending additional support to this idea. Our results also imply such ``strong'' localization in the equivalent FK model, the simplest interacting fermion system.