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arXiv:1603.00301 · Physical review. B./Physical review. B

Real-space cluster dynamical mean-field approach to the Falicov-Kimball model: An alloy-analogy approach

Prosenjit Haldar, M. S. Laad, Syed R. Hassan

Published Mar 13, 2017• 12 citations
arXivHTMLPDF

Abstract

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 $(1/d,\phantom{\rule{0.16em}{0ex}}d=$ 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.

DOI
10.1103/physrevb.95.125116

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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.
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].
Disorder or interactions can turn metals into insulators. One of the simplest settings in which to study this physics is given by the Falikov-Kimball (FK) model, which describes itinerant fermions interacting with a classical Ising background field. Despite the translational invariance of the model, inhomogeneous configurations of the background field give rise to effective disorder physics which lead to a rich phase diagram in two (or more) dimensions with finite-temperature charge-density wave (CDW) transitions and interaction-tuned Anderson versus Mott localized phases. Here, we propose a generalized FK model in one dimension with long-range interactions which shows a similarly rich phase diagram. We use an exact Markov chain Monte Carlo method to map the phase diagram and compute the energy-resolved localization properties of the fermions. We compare the behavior of this transitionally invariant model to an Anderson model of uncorrelated binary disorder about a background CDW field which confirms that the fermionic sector only fully localizes for very large system sizes.
Disorder is ubiquitous in real materials and influences the physical properties like the conductivity to varying degrees. \nIf electron-electron interactions are strong, theoretical and numerical treatment of these systems becomes challenging. In this thesis a numerical approach is developed to address these systems, \ntreating both interactions and disorder on equal footing. \nThe approach is based on the dual fermion approach for interacting systems developed by Rubtsov et al. \nTerletska et al. applied the ideas of the dual fermion approach to disordered non-interacting systems. In this approach, the replica trick is used to integrate out the disorder in favor of an effective electron-electron interaction. \nWe extended the approach from Terletska et al. to treat disordered interacting systems. \n \nDual Fermions allow to take into account non-local fluctuations by means of a perturbative expansion around an impurity problem. The impurity reference system is determined self-consistently, analogously to the dynamical mean-field \ntheory. \nThe perturbative expansion is expected to yield good results for small and large values of interaction strength and disorder. A priori, it is not clear what to expect for intermediate values, \nbut experience shows that oftentimes good results are obtained for this region. \n \nAn advantage of the dual fermion approach is that there is no sign-problem for a single orbital model if quantum Monte Carlo is used to solve the interacting reference system. \nAdditionally, perturbation theory is usually numerically much cheaper than fully solving an interacting lattice or cluster problem. \nThus, the dual fermion approach allows to address regions of parameter space that are not accessible to lattice quantum Monte Carlo calculations or cluster extension of dynamical mean-field theory. \nCluster extensions of the dynamical mean-field theory are for example the dynamical cluster approximation or the cellular dynamical mean-field theory. \n \nThe new approach is benchmarked with respect to the Anderson-Falicov-Kimball model. The Anderson-Hubbard model is the main application. \nFor both models, the algorithm is tested in one dimension for the single particle Green function and compared to the dynamical cluster approximation to estimate the quality of the results. \nThe Anderson-Falicov-Kimball model is studied further in two dimensions and the phase diagram on the disorder-interaction plane is calculated from both the single particle Green function and the dc conductivity. \n \nFor the Anderson-Hubbard model, the antiferromagnetic phase transition, the Mott transition and the Anderson transition are investigated in three dimensions. The dynamical mean-field theory results are \nqualitatively confirmed for the most part. Quantitative corrections are in agreement with dynamical cluster approximation results, thus confirming the validity of the results. \nWe found a qualitative difference between the dual fermion approach and dynamical mean-field theory for the temperature dependence of the hysteresis of the double occupancy. The dual fermion result \nshows a decreasing lower critical interaction strength for decreasing temperature, which is in contrast with the dynamical mean-field result that shows an increase of the lower critical interaction strength. \nThis behavior happens for small temperatures that are not accessible using for example the dynamical cluster approximation, thus highlighting the usefulness of the dual fermion approach. \nWe found this behavior for all values of the disorder that we considered.
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.
Disorder is ubiquitous in real materials and influences the physical properties like the conductivity to varying degrees. If electron-electron interactions are strong, theoretical and numerical treatment of these systems becomes challenging. In this thesis a numerical approach is developed to address these systems, treating both interactions and disorder on equal footing. The approach is based on the dual fermion approach for interacting systems developed by Rubtsov et al. Terletska et al. applied the ideas of the dual fermion approach to disordered non-interacting systems. In this approach, the replica trick is used to integrate out the disorder in favor of an effective electron-electron interaction. We extended the approach from Terletska et al. to treat disordered interacting systems. Dual Fermions allow to take into account non-local fluctuations by means of a perturbative expansion around an impurity problem. The impurity reference system is determined self-consistently, analogously to the dynamical mean-field theory. The perturbative expansion is expected to yield good results for small and large values of interaction strength and disorder. A priori, it is not clear what to expect for intermediate values, but experience shows that oftentimes good results are obtained for this region. An advantage of the dual fermion approach is that there is no sign-problem for a single orbital model if quantum Monte Carlo is used to solve the interacting reference system. Additionally, perturbation theory is usually numerically much cheaper than fully solving an interacting lattice or cluster problem. Thus, the dual fermion approach allows to address regions of parameter space that are not accessible to lattice quantum Monte Carlo calculations or cluster extension of dynamical mean-field theory. Cluster extensions of the dynamical mean-field theory are for example the dynamical cluster approximation or the cellular dynamical mean-field theory. The new approach is benchmarked with respect to the Anderson-Falicov-Kimball model. The Anderson-Hubbard model is the main application. For both models, the algorithm is tested in one dimension for the single particle Green function and compared to the dynamical cluster approximation to estimate the quality of the results. The Anderson-Falicov-Kimball model is studied further in two dimensions and the phase diagram on the disorder-interaction plane is calculated from both the single particle Green function and the dc conductivity. For the Anderson-Hubbard model, the antiferromagnetic phase transition, the Mott transition and the Anderson transition are investigated in three dimensions. The dynamical mean-field theory results are qualitatively confirmed for the most part. Quantitative corrections are in agreement with dynamical cluster approximation results, thus confirming the validity of the results. We found a qualitative difference between the dual fermion approach and dynamical mean-field theory for the temperature dependence of the hysteresis of the double occupancy. The dual fermion result shows a decreasing lower critical interaction strength for decreasing temperature, which is in contrast with the dynamical mean-field result that shows an increase of the lower critical interaction strength. This behavior happens for small temperatures that are not accessible using for example the dynamical cluster approximation, thus highlighting the usefulness of the dual fermion approach. We found this behavior for all values of the disorder that we considered.
The Falicov-Kimball model (FKM) is long known to be the simplest model of correlated fermions exhibiting a novel Mott-like quantum critical point (QCP) assocaited with a {\it continuous} MIT in dimensions D≥3D \geq 3D≥3. It is also known to be isomorphic to an {\it annealed} binary-alloy disorder model. Notwithstanding extensive numerical studies for the FKM, analytic insight into the microscopic processes spawning novel Mott-like quantum criticality is scarce. Here, we develop a fully analytic theory for the Mott-like quantum criticality in the FKM on a hierarchical Cayley tree (Bethe lattice) by utilizing a single input from a 2-site cluster-dynamical mean-field theory (CDMFT). We find that density fluctuation modes acquire anomalous dimensions, originating from infra-red power-law singular cluster self-energies. Interestingly, we uncover, at T=0T=0T=0, that this {\it sub-diffusive} metal with glassy dynamics separating a weakly ergodic metal from a non-ergodic insulator shrinks to a single point, namely the Mott-like QCP, at least on the Bethe lattice. We detail the consequences of this anomalous quantum criticality for a range of thermal and dynamical responses in a variety of physical systems that can be effectively modelled by the FKM.