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arXiv:1409.1090 · Physical Review B

Cluster extended dynamical mean-field approach and unconventional superconductivity

J. H. Pixley, Ang Cai, Qimiao Si A

Published Mar 18, 2015• 7 citations
arXivHTMLPDF

Abstract

The extended dynamical mean-field theory has played an important role in the study of quantum phase transitions in heavy-fermion systems. In order to incorporate the physics of unconventional superconductivity, we develop a cluster version of the extended dynamical mean-field theory. In this approach, we show how magnetic order and superconductivity develop as a result of intersite spin-exchange interactions, and analyze in some detail the form of correlation functions. We also discuss the methods that can be used to solve the dynamical equations associated with this approach. Finally, we consider different settings in which our approach can be applied, including the periodic Anderson model for heavy-fermion systems.

DOI
10.1103/physrevb.91.125127

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The extended dynamical mean-field theory has played an important role in the study of quantum phase transitions in heavy-fermion systems. In order to incorporate the physics of unconventional superconductivity, we develop a cluster version of the extended dynamical mean-field theory. In this approach, we show how magnetic order and superconductivity develop as a result of intersite spin-exchange interactions, and analyze in some detail the form of correlation functions. We also discuss the methods that can be used to solve the dynamical equations associated with this approach. Finally, we consider different settings in which our approach can be applied, including the periodic Anderson model for heavy-fermion systems.
We review the dynamical mean-field theory of strongly correlated electron systems which is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. This mapping is exact for models of correlated electrons in the limit of large lattice coordination (or infinite spatial dimensions). It extends the standard mean-field construction from classical statistical mechanics to quantum problems. We discuss the physical ideas underlying this theory and its mathematical derivation. Various analytic and numerical techniques that have been developed recently in order to analyze and solve the dynamical mean-field equations are reviewed and compared to each other. The method can be used for the determination of phase diagrams (by comparing the stability of various types of long-range order), and the calculation of thermodynamic properties, one-particle Green's functions, and response functions. We review in detail the recent progress in understanding the Hubbard model and the Mott metal-insulator transition within this approach, including some comparison to experiments on three-dimensional transition-metal oxides. We present an overview of the rapidly developing field of applications of this method to other systems. The present limitations of the approach, and possible extensions of the formalism are finally discussed. Computer programs for the numerical implementation of this method are also provided with this article.
We further develop an extended dynamical mean-field approach introduced earlier. It goes beyond the standard $D=\ensuremath{\infty}$ dynamical mean field theory by incorporating quantum fluctuations associated with intersite (Ruderman-Kittel-Kasuya-Yosida like) interactions. This is achieved by scaling the intersite interactions to the same power in 1/D1/D1/D as that for the kinetic terms. In this approach, a correlated lattice problem is reduced to a single-impurity Anderson model with additional self-consistent bosonic baths. Here, we formulate the approach in terms of standard perturbation expansions. We show that the two-particle vertex functions are momentum-dependent, while the single-particle self-energy remains local. In spite of this, the approach is conserving. Finally, we also determine the form of a momentum-dependent dynamical susceptibility; the resulting expression relates it to the corresponding Weiss field, local correlation function and (momentum-dependent) intersite coupling.
In this thesis we use the recently developed dynamical mean-field approximation to study problems in strongly correlated electron systems, including high-Tc cuprate superconductors as well as a few quantum chemical reference systems. We start with an introduction to the background of the interacting electron systems, followed by a brief description on the current understanding of the physics of high-Tc cuprate superconductors. The approximate models that enter the theoretical framework will be discussed afterwards. Some quantum chemical methods for many-body quantum systems are included for review. Next we present the numerical methods employed in our study. The formalism of the dynamical mean-field approximation will be introduced including the single-site and cluster versions, followed by the Exact Diagonalization impurity solver for the solution of the quantum impurity model. Maximum Entropy analytic continuation method is also discussed, which is useful to obtain the physically relevant response functions. Then we apply dynamical mean-field approximation to high-Tc cuprate superconductors. The two-particle response functions, such as Raman scattering intensity and optical conductivity, are computed for the two dimensional Hubbard model. The calculations include the vertex corrections which are essential to obtain physically reasonable results in interacting electron systems. We also study the physics of the pseudogap in cuprates. The suppression of density of states near Fermi surface is present in our calculations, which is in qualitative agreement with the experimental data. Finally we discuss the application of dynamical mean-field theory to quantum chemistry. We extend the formalism of dynamical mean-field approximation to finite systems, and compare its performance in hydrogen clusters with different spatial configurations to other leading quantum chemical approaches. Dynamical mean-field theory involves mapping onto a quantum impurity model. We further examine the quantum impurity model representation of the transition metal dioxide molecules. The conceptual and technical difficulties will be discussed.
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice models of the correlated electrons. For such models, not only onsite Hubbard-like interactions are important, but so are intersite interactions. Importantly, the EDMFT method treats the interplay between the onsite and intersite interactions dynamically. It was initially formulated for models of the two-band Anderson-lattice type with intersite interactions, as well as for the one-band Hubbard type with intersite Heisenberg-like terms that are often called Hubbard-Heisenberg models. In the case of Kondo lattice models, the EDMFT method incorporates a dynamical competition between the local Kondo and intersite Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions. In these models, the EDMFT-based analyses led to the notion of Kondo destruction, which has played a central role in the understanding of quantum critical heavy fermion metals. In this article, we summarize the EDMFT method, and survey its applications, particularly for Kondo/Anderson lattice models. We also discuss the prospect for further developing the EDMFT method, as well as for applying it to address the correlation physics in a variety of new settings. Among the latter are the orbital-selective Mott physics that arises both in iron-based superconductors and in frustrated bulk systems with topological flat bands.
Materials with strongly correlated electrons show a multitude of unconventional phenomena, such as superconductivity or magnetism, that cannot be explained in a single-particle picture and necessitate to take many-body effects into account. A route to explain the origin of these phenomena consists in constructing effective models for these materials that are then solved, often using numerical techniques. Paradigmatic models for two different classes of strongly correlated electron systems are investigated in this thesis: The Hubbard model is a paradigmatic model to describe the Mott metal-insulator transition (MIT) and the Kondo lattice model describes the low-energy physics in heavy fermion compounds. Both models are analyzed numerically using different variations of a quantum cluster technique, the variational cluster approximation (VCA). The first part focuses on the MIT, as it is investigated experimentally in quasi-two-dimensional charge-transfer salts. Its nature and associated universality class are still heavily discussed and both experiments and theoretical approaches come to different conclusions. In this thesis, the Mott transition is investigated on an anisotropic two-dimensional Hubbard model at half-filling. By using a control parameter, which induces this anisotropy, strong evidence for Mott quantum criticality is found in weakly coupled Hubbard chains. The results at zero temperature show that the second-order critical end point Tc of the interaction-driven metal-insulator transition can be tuned down to zero at strong anisotropy. Further results for the antiferromagnetic phase suggest a similar picture and motivate adding the anisotropy as a new axis in the phase diagram to account for a low-temperature critical end point of the Mott transition. The second part of this thesis focuses on unconventional phases that emerge in a paradigmatic model for heavy fermion systems, the Kondo lattice model. Using the VCA, the two-dimensional Kondo lattice model is investigated in the paramagnetic phase as well as in phases with broken symmetry. An antiferromagnetic phase at weak coupling and a phase with Kondo-singlet formation at strong coupling are analyzed. Within the antiferromagnetically ordered region, two phases with different Fermi-surface topology, which are separated by a discontinuous transition, are identified. The model is also tested for s-wave superconductivity as found recently using dynamical mean-field theory, but no indications for robust local pairing are seen within VCA. Instead, nodal d-wave superconductivity is found and analyzed in a large range of couplings and electron fillings, and its interplay with antiferromagnetic order at weak coupling is discussed. This motivates further studies on extended models that might allow for a close comparison with experiments on heavy fermion systems. Understanding the formation of unconventional phases in strongly correlated electron systems is not only of fundamental interest, but it is also essential for designing new functional materials. Although the results of approximate cluster techniques have to be handled with care, the new aspects presented in this thesis pave the way for further investigations in this direction.
We present the results of numerical studies of superconductivity and antiferromagnetism in a strongly correlated electron system. To do this we construct a Hubbard model on a lattice of self-consistently embedded multi-site clusters by means of a dynamical mean-field theory in which intra-cluster dynamics is treated essentially exactly. We show that a class of characteristic features which have been seen in the excitation spectra of high-TcT_{c}Tc​ cuprates (e.g., pseudogap and the spin-flip resonance), as well as their interplay with the onset of a pairing correlations, can be captured within a dynamical mean-field theory in which short-wavelength dynamics are rigorously treated. Thus we infer that the observation of the neutron scattering resonance in the superconducting state of the cuprate superconductors does not appear to be directly tied to their quasi-2D character. Although our approach is defined strictly in terms of fermion degrees of freedom, we show that we can readily identify the emergence of effective low energy bosonic degrees of freedom in the presence of a well-defined broken symmetry phase as long as their dynamics are dominated by short-range, short-wavelength fluctuations. Our results reveal that the dynamics of staggered spin degrees of freedom builds up coherence and a resonance-like sharp feature emerges as pairing correlations set in. Under conditions of superconducting broken symmetry our approach thus extends static BCS mean field theory to provide an exact treatment of quantum fluctuations of the BCS order parameter.