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.
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
An essential role for the description of correlated quantum many-particle systems is played by impurity problems. These consist of a small number of localized orbitals, where the electrons are subject to a Coulomb-interaction, coupled to noninteracting bath degrees of freedom. Impurity models are used for the description of magnetic impurities in metals, of quantum points in nanostructures, and in the context of the dynamical mean field theory (DMFT). For their solution a large number of numerical methods exists. We mention here quantum Monte Carlo methods, the numerical renormalization group, or the exact diagonalization method. In this thesis we introduce a new approach to impurity problems, which is based on the functional renormalization group (fRG). In contrast to the methods mentioned above this approach is approximative, but it can be applied with comparatively lower numerical effort. The aim of this thesis is to examine the advantages and limits of this method. An important role in this connection is played by the single impurity Anderson model (SIAM), which is already understood very well with other methods and is seen as a prototype for models with strong local correlations. The spin fluctuations of this model are governed by the so-called Kondo energy scale and a central question of this thesis is whether this scale can be reproduced with our approach. We begin with a short introduction to the Green's function formalism for correlated quantum many particle systems. Then the fRG flow equations for the one-particle irreducible vertex functions are deduced, and several approximation schemes are discussed. In chapter 4 we introduce the fRG scheme used in this thesis. At first the SIAM is mapped to a semi-infinite chain, in which the interacting orbital is given by the first site of this chain. The system is then subdivided into two parts. The first part, which is called 'core', consists of the interacting orbital and the first L bath sites. The remaining bath sites form the second part. At the beginning both parts are decoupled from each other such that the core can be solved exactly. Starting with this exact solution the coupling between the core and the remaining bath sites is switched on slowly in a renormalization group flow. This way it is possible to calculate the one-particle and two-particle correlation functions on the correlated site. We call this flow scheme 'hybridization flow'. The flow equations are formulated in an effective theory on the first bath site outside the core, which turns out to be advantageous compared to other implementations of the hybridization flow. In chapter 5 this hybridization flow method is applied to the SIAM with semi-elliptic bath density of states. We discuss the differences which arise for different core-sizes (L = 0,1,2,3) and for different truncations of the fRG flow equations. In the cases L=0 and L=2 the local Fermi liquid properties of the SIAM and the associated Kondo scale can not be reproduced in both approximation schemes. For the core sizes L=1 and L=3 the ground state of the core is already a spin singlet state in the beginning of the flow and the Fermi liquid properties are reproduced. The Kondo energy scale, which determines the width of the central quasi-particle peak and the size of the local spin-susceptibility, is however not accurately resolved. This is partly due to the finite temperature used in our implementation such that for larger interaction strength the temperature is above the Kondo energy scale. The application of the hybridization flow method to quantum impurity problems in the context of the DMFT is discussed in chapter 6. In this approach lattice models with a local interaction, like the Hubbard model, are mapped to an effective impurity problem for a single lattice site embedded in a dynamical mean field representing the influence of the other electrons. This scheme is exact in infinitely many dimensions and a nonperturbative approximation method for finite-dimensional systems. In particular the Mott metal-insulator transition in the Hubbard model is successfully described by this method. One class of quantities, which is easily accessible from the hybridization flow scheme, is given by the local two-particle correlation functions. These play an essential role in non-local extensions of the DMFT. Therefore we mainly focus on these quantities. At first we apply our flow scheme to the Hubbard model on the Bethe lattice in infinite dimensions and calculate the local one-particle irreducible vertex functions in the insulating and the metallic phase in good agreement with previous calculations, which use the exact diagonalization method as impurity solver. After this we extend our flow scheme to a cluster DMFT method, which includes short-range antiferromagnetic correlations and calculate again the local and non-local vertex functions for the two-dimensional Hubbard model. We compare these to the results of the single-site DMFT.
The Kondo interaction coupling, Heisenberg exchange coupling, and Coulomb interactions within d-sites, were introduced in a one dimensional Periodic Anderson Model Hamiltonian (PAMH) to further investigate the effects of interaction parameters on the ground state energy of systems with heavy fermions (HF) behavior. Periodic Anderson model PAM being one of the most successful model for studying the heavy fermions System (HFS) was used in an extended version (mixed Kondo-Anderson representation) on a system of three-electrons interacting on three-sites cluster. Exact Diagonalization technique (EDT) normally used to solve conventional PAM calculation was considered in this work for a very small cluster. Hamiltonian used to describe this model contains the usual term describing the kinetic energy of the system, on-site coulomb repulsion and a hopping integral. The Hamiltonian is acted on the different Hilbert states of the lattice system and results of the interactions were obtained in terms of hopping integral, coulomb repulsions, exchange couplings and the hybridization term. Graphs of ground state energy Eo plotted agains tthese interaction parameters were presented in a clear format. As these parameters were varied numerically through a finite range of values, the individual effects of these parameters on the system’s ground state energy were observed and discussed. Hence, the results obtained from this work shows theoretically how the tuning of the Columbic interaction within the conduction band provides information that sheds light on the underlying physics of the heavy fermions systems models. Results obtained from this work further demonstrate the reliability of the model Hamiltonians that we have harnessed and the importance of considering electron-lattice interactions as well as interactions that account for magnetic impurities for the proper description of heavy fermions material.
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 J or hybridization V between the moments and the electrons of the metallic band is large, singlets form, quenching the magnetism. In the opposite, small J or V, 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 V for the singlet-antiferromagnetic transition.
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.
We investigate an extended version of the periodic Anderson model (the so-called periodic Anderson-Hubbard model) with the aim to understand the role of interaction between conduction electrons in the formation of the heavy-fermion and mixed-valence states. Two methods are used: (i) variational calculation with the Gutzwiller wave function optimizing numerically the ground-state energy and (ii) exact diagonalization of the Hamiltonian for short chains. The f-level occupancy and the renormalization factor of the quasiparticles are calculated as a function of the energy of the f orbital for a wide range of the interaction parameters. The results obtained by the two methods are in reasonably good agreement for the periodic Anderson model. The agreement is maintained even when the interaction between band electrons, Ud, is taken into account, except for the half-filled case. This discrepancy can be explained by the difference between the physics of the one- and higher-dimensional models. We find that this interaction shifts and widens the energy range of the bare f level, where heavy-fermion behavior can be observed. For large-enough Ud this range may lie even above the bare conduction band. The Gutzwiller method indicates a robust transition from Kondo insulator to Mott insulator in the half-filled model, while Ud enhances the quasiparticle mass when the filling is close to half filling.