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arXiv:2401.04540 · SciPost Physics

Kondo breakdown in multi-orbital Anderson lattices induced by destructive hybridization interference

Fabian Eickhoff, Frithjof B. Anders

Published Sep 2, 2024• 2 citations
arXivHTMLPDF

Abstract

In this paper we consider a multi-band extension to the periodic Anderson model. We use a single site DMFT(NRG) in order to study the impact of the conduction band mediated effective hopping of the correlated electrons between the correlated orbitals onto the heavy Fermi-liquid formation. Whereas the hybridization of a single impurity model with two distinct conduction bands always adds up constructively, T_{K}\propto \exp(-\mathrm{const}\, U/(\Gamma_1+\Gamma_2)) T K ∝ exp ( − c o n s t U / ( Γ 1 + Γ 2 ) ) , we show that this does not have to be the case in lattice models, where, in remarkable contrast, also an low-energy Fermi-liquid scale T_0\propto \exp(-\mathrm{const}\, U/(\Gamma_1-\Gamma_2)) T 0 ∝ exp ( − c o n s t U / ( Γ 1 − Γ 2 ) ) can emerge due to quantum interference effects in multi-band models, where U U denotes the local Coulomb matrix element of the correlated orbitals and \Gamma_i Γ i the local hybridization strength of band i i . At high symmetry points, heavy Fermi-liquid formation is suppressed which is associated with a breakdown of the Kondo effect. This results in an asymptotically scale-invariant (i.e., power-law) spectrum of the correlated orbitals \propto|\omega|^{1/3} ∝ | ω | 1 / 3 , indicating non-Fermi liquid properties of the quantum critical point, and a small Fermi surface including only the light quasi-particles. This orbital selective Mott phase demonstrates the possibility of metallic local criticality within the general framework of ordinary single site DMFT.

DOI
10.21468/scipostphys.17.3.069

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Actinide- and Lanthanide based compounds are often considered as heavy Fermion (HF) systems. The essential ingredient for these systems is a localized d- or f-shell electron per lattice site which hybridizes with a non-interacting conduction band of p- or d-shell electrons. For temperatures below the so called coherence temperature Tc, the localized electrons stop to act like mag- netic scatterers known from the Kondo effect. There the conduction band electrons screen the local magnetic moments coherently. As a main effect the conduction electrons build a Fermi liquid (FL) of quasiparticles with strongly enhanced masses which exceed 10-1000 times the mass of the original electrons. These enhancements can be seen experimentally in an increased heat capacity coefficient and Pauli susceptibility. \nIn this work we employ the periodic Anderson model (PAM) to describe the paramagnetic phase of the heavy Fermion compounds. To solve the compli- cated many body problem the dynamical mean-field theory is adopted with the numerical renormalization group technique as impurity solver. \nWe find that for low conduction band fillings Tc decreases drastically, which is in accordance with the exhaustion effect predicted by Nozières [5]. Additionally we find, that the form of the free conduction band density of states is decisive to obtain a FL or a Mott insulating (MI) phase for strongly depleted conduction band fillings. \nFurthermore we investigate the PAM on a bipartite lattice, the coherence temperatures for each sublattice and especially the case of vanishing hybridiza- tion for one sublattice. In the latter case the system resembles a conduction band with only half the localized moment sites coupled to it. Our results show that it depends strongly on the chosen parameters if there is only one scale for the whole lattice or two distinct scales for each sublattice. Especially decoupling one sublattice leads to two separated scales. \nIn the last part the attention is focused on the two-impurity Anderson model and its solution via the DMFT method. We investigate the Anderson model and compare results to direct NRG calculations. Importantly, the two-impurity DMFT method can be easier extended to multi-impurity systems than the NRG on its own. This might lead to a method to efficiently examine multi- impurity systems.
We study paramagnetic quantum criticality in the periodic Anderson model (PAM) using cellular dynamical mean-field theory (CDMFT), with the numerical renormalization group (NRG) as a cluster impurity solver. The PAM describes itinerant c electrons hybridizing with a lattice of localized f electrons. At zero temperature, it exhibits a much-studied quantum phase transition from a Kondo phase to a Ruderman-Kittel-Kasuya-Yosida (RKKY) phase when the hybridization is decreased through a so-called Kondo breakdown quantum critical point (KB QCP). There, Kondo screening of f spins by c electrons breaks down, so that f excitations change their character from somewhat itinerant to mainly localized, while c excitations remain itinerant. Building on , which interpreted the KB transition as an orbital-selective Mott transition, we here elucidate its nature in great detail by performing a high-resolution, real-frequency study of various dynamical quantities (susceptibilities, self-energies, and spectral functions). NRG allows us to study the quantum critical regime governed by the QCP and located between two temperature scales, T FL < T NFL . In this regime, we find fingerprints of non-Fermi-liquid (NFL) behavior in several dynamical susceptibilities. Surprisingly, CDMFT self-consistency is essential to stabilize the QCP and the NFL regime. The Fermi-liquid (FL) scale T FL decreases toward and vanishes at the KB QCP; at temperatures below T FL , FL behavior emerges. At T = 0 , we find the following properties. The KB transition is continuous. The f quasiparticle weight decreases continuously as the transition is approached from either side, vanishing only at the KB QCP. Therefore, the quasiparticle weight of the f band is nonzero not only in the Kondo phase, but also in the RKKY phase; hence, the FL quasiparticles comprise c f electrons in both phases. The Fermi surface (FS) volumes in the two phases differ, implying a FS reconstruction at the KB QCP. Whereas the large-FS Kondo phase has a two-band structure as expected, the small-FS RKKY phase unexpectedly has a three-band structure. We provide a detailed analysis of quasiparticle properties of both the Kondo and, for the first time, also the RKKY phase and uncover their differences. The FS reconstruction is accompanied by the appearance of a Luttinger surface on which the f self-energy diverges. The volumes of the Luttinger and Fermi surfaces are related to the charge density by a generalized Luttinger sum rule. We interpret the small FS volume and the emergent Luttinger surface as evidence for f -electron fractionalization in the RKKY phase. Finally, we compute the temperature dependence of the Hall coefficient and the specific heat, finding good qualitative agreement with experiments. Published by the American Physical Society 2024
The Kondo and periodic Anderson models describe many of the qualitative features of local moments coupled to a conduction band, and thereby the physics of materials such as the heavy fermions. In particular, when the exchange coupling JJJ or hybridization VVV between the moments and the electrons of the metallic band is large, singlets form, quenching the magnetism. In the opposite, small JJJ or VVV, limit, the moments survive and the conduction electrons mediate an effective interaction which can trigger long-range, often antiferromagnetic order. In the case of the Kondo model, where the moments are described by local spins, Nozi\`eres considered the possibility that the available conduction electrons within the Kondo temperature of the Fermi surface would be insufficient in number to accomplish the screening. Much effort in the literature has been devoted to the study of the temperature scales in the resulting ``exhaustion'' problem and how the ``coherence temperature'' where a heavy Fermi liquid forms is related to the Kondo temperature. In this paper, we study a version of the periodic Anderson model in which some of the conduction electrons are removed in a way which avoids the fermion sign problem and hence allows low-temperature quantum Monte Carlo simulations which can access both singlet formation and magnetic ordering temperature scales. We are then able to focus on a somewhat different aspect of exhaustion physics than previously considered: the effect of dilution on the critical VVV for the singlet-antiferromagnetic transition.
Abstract We propose a minimal effective impurity model that captures the phenomenology of the Mott–Hubbard metal–insulator transition of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean field theory (DMFT). This involves extending the standard Anderson impurity model Hamiltonian to include an explicit Kondo coupling J, as well as a local on-site correlation Ub on the conduction bath site connected directly to the impurity. For the case of attractive local bath correlations ( U b < 0 ), the extended Anderson impurity model (e-SIAM) sheds new light on several aspects of the DMFT phase diagram. For example, the T = 0 metal-to-insulator quantum phase transition (QPT) is preceded by an excited state QPT (ESQPT) where the local moment eigenstates are emergent in the low-lying spectrum. Long-ranged fluctuations are observed near both the QPT and ESQPT, suggesting that they are the origin of the quantum critical scaling observed recently at high temperatures in DMFT simulations. The T = 0 gapless excitations at the quantum critical point display particle-hole interconversion processes, and exhibit power-law behaviour in self-energies and two-particle correlations. These are signatures of non-Fermi liquid behaviour that emerge from the partial breakdown of the Kondo screening.
We study by Wilson numerical renormalization group the spectral properties of a two-orbital Anderson impurity model in the presence of an exchange splitting that follows either regular or inverted Hund's rules. The phase diagram contains a non-Fermi-liquid fixed point separating a screened phase, where conventional Kondo effect occurs, from an unscreened one, where the exchange splitting takes care of quenching the impurity degrees of freedom. On the Kondo screened side close to this fixed point the impurity density of states shows a narrow Kondo peak on top of a broader resonance. This narrow peak transforms in the unscreened phase into a narrow pseudogap inside the broad resonance. Right at the fixed point only the latter survives. The fixed point is therefore identified by a jump of the density of states at the chemical potential. We also consider the effect of several particle-hole symmetry-breaking terms. We show that particle-hole perturbations that simply shift the orbital energies do not wash out the fixed point, unlike those perturbations that hybridize the two orbitals. Consequently the density-of-state jump at the chemical potential remains finite even away from particle-hole symmetry. In other words, the pseudogap stays pinned at the chemical potential, although it is partially filled in. We also discuss the relevance of these results for lattice models that map onto this Anderson impurity model in the limit of large lattice coordination. Upon approaching the Mott metal-insulator transition, these lattice models necessarily enter a region with a local criticality that reflects the impurity non-Fermi-liquid fixed point. However, unlike the impurity, the lattice can get rid of the single-impurity fixed-point instability by spontaneously developing bulk coherent symmetry-broken phases, which we identify for different lattice models.
We study the quantum phase transition in f-electron systems as a quantum Lifshitz transition driven by selective-Mott localization in a realistic extended Anderson lattice model. Using dynamical mean-field theory (DMFT), we find that a quantum critical phase with anomalous ω/T scaling separates a heavy Landau-Fermi liquid from ordered phase(s). This non-Fermi liquid state arises from a lattice orthogonality catastrophe originating from orbital-selective Mott localization. Fermi surface reconstruction occurs via the interplay between and penetration of the Green function zeros to the poles, leading to violation of Luttinger's theorem in the strange metal. We show how this naturally leads to scale-invariant responses in transport. Thus, our work represents a specific DMFT realization of the hidden-FL and FL* theories, and holds promise for the study of 'strange' metal phases in quantum matter.