To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT) appears attractive as it can be applied to systems of almost arbitrary geometry and complexity. While R-DMFT describes the Kondo effect of a single adatom exactly, indirect magnetic (RKKY) exchange is taken into account on an approximate level only. Here, we consider a simplified model system consisting of two magnetic Hubbard sites (``adatoms'') hybridizing with a noninteracting tight-binding chain (``substrate surface''). This two-impurity Anderson model incorporates the competition between the Kondo effect and indirect exchange but is amenable to an exact numerical solution via the density-matrix renormalization group (DMRG). The particle-hole symmetric model at half filling and zero temperature is used to benchmark R-DMFT results for the magnetic coupling between the two adatoms and for the magnetic properties induced in the substrate. In particular, the dependence of the local adatom and the nonlocal adatom-adatom static susceptibilities as well as the magnetic response of the substrate on the distance between the adatoms and on the strength of their coupling with the substrate is studied. We find excellent agreement with the DMRG data even on subtle details of the competition between RKKY exchange and the Kondo effect but also complete failure of the R-DMFT, depending on the parameter regime considered. R-DMFT calculations are performed using the Lanczos method as impurity solver. With the real-space extension of the two-site DMFT, we also benchmark a simplified R-DMFT variant.
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT) appears attractive as it can be applied to systems of almost arbitrary geometry and complexity. While R-DMFT describes the Kondo effect of a single adatom exactly, indirect magnetic (RKKY) exchange is taken into account on an approximate level only. Here, we consider a simplified model system consisting of two magnetic Hubbard sites (adatoms'') hybridizing with a noninteracting tight-binding chain (substrate surface''). This two-impurity Anderson model incorporates the competition between the Kondo effect and indirect exchange but is amenable to an exact numerical solution via the density-matrix renormalization group (DMRG). The particle-hole symmetric model at half filling and zero temperature is used to benchmark R-DMFT results for the magnetic coupling between the two adatoms and for the magnetic properties induced in the substrate. In particular, the dependence of the local adatom and the nonlocal adatom-adatom static susceptibilities as well as the magnetic response of the substrate on the distance between the adatoms and on the strength of their coupling with the substrate is studied. We find excellent agreement with the DMRG data even on subtle details of the competition between RKKY exchange and the Kondo effect but also complete failure of the R-DMFT, depending on the parameter regime considered. R-DMFT calculations are performed using the Lanczos method as impurity solver. With the real-space extension of the two-site DMFT, we also benchmark a simplified R-DMFT variant.
The goal of this book is the investigation of physical effects at low energies caused by magnetic impurity adatoms, coupled to a small non-magnetic metallic substrate surface. Such systems can be understood with help of multi-impurity Kondo models, describing the substrate as a tight-binding model of finite-size and the impurities as quantum spins, which are antiferromagnetically coupled locally to their respective substrate sites. Focusing on one-dimensional finite-size systems with open boundary conditions at half-filling numerical exact diagonalisation and the variation of matrix product states (VMPS) method are used for the investigation. It is the aim to study finite-size effects in different regimes of the magnetic exchange interaction. For example due to the finite size of the system, the interplay of the Kondo effect and the indirect magnetic Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interaction between impurity spins is site dependent and non-trivial for at least three impurity Kondo systems. Furthermore evidence for an unconventional and novel magnetic coupling mechanism, causing magnetic order in the actually non-magnetic substrate, due to inverse indirect magnetic exchange, will be given.
The competition between the Kondo screening and indirect magnetic exchange in systems with two magnetic impurities coupled to a conventional s-wave superconductor gives rise to a nontrivial ground-state phase diagram. Here, we utilize the density matrix renormalization group (DMRG) method and exploit the non-Abelian spin-SU(2) symmetry to study the phase diagram for two quantum spin-21 impurities locally exchange coupled to large one-dimensional chains. The nonlocal interimpurity exchange is treated as an emergent Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling. We find qualitatively different phase diagrams for impurity spins coupled to sites with odd or even distances d on the chain and a partial Kondo-screened spin-doublet phase that extends over the whole range of local exchange couplings J in the limit of weak superconducting pairing strength $\mathrm{\ensuremath{\Delta}}$. Our numerical DMRG studies are complemented by exact diagonalization of small (quantum-box) systems and by perturbative-in-J computations of the d- and $\mathrm{\ensuremath{\Delta}}$-dependent RKKY interaction. It is thereby demonstrated that the specific system geometry is essential for our understanding of magnetic impurity interactions in superconducting hosts, and thus for insights into the control of quantum-state properties in nanoparticle systems and topological superconductivity.
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 (111) surface of noble metals is usually treated as an isolated two-dimensional (2D) triangular lattice completely decoupled from the bulk. However, unlike in topological insulators, bulk bands also cross the Fermi level. We here introduce an effective tight-binding model that accurately reproduces results from first-principles calculations, accounting for both surface and bulk states. We numerically solve the many-body problem of two quantum impurities sitting on the surface by means of the density matrix renormalization group. By performing simulations in a star geometry, we are able to study the nonperturbative problem in the thermodynamic limit with machine precision accuracy. We find that there is a nontrivial competition between Kondo and RKKY physics and as a consequence, ferromagnetism is never developed, except at short distances. The bulk introduces a variation in the period of the RKKY interactions, and therefore the problem departs considerably from the simpler 2D case. In addition, screening and the magnitude of the effective indirect exchange are enhanced by the contributions from the bulk states.
We propose real-space renormalized dynamical mean field theory (rr-DMFT) to deal with large clusters in the framework of a cluster extension of the DMFT. In the rr-DMFT, large clusters are decomposed into multiple smaller clusters through a real-space renormalization. In this work, the renormalization effect is taken into account only at the lowest order with respect to the intercluster coupling, which nonetheless reproduces exactly both the noninteracting and atomic limits. Our method allows us large cluster-size calculations which are intractable with the conventional cluster extensions of the DMFT with impurity solvers, such as the continuous-time quantum Monte Carlo and exact diagonalization methods. We benchmark the rr-DMFT for the two-dimensional Hubbard model on a square lattice at and away from half filling, where the spatial correlations play important roles. Our results on the spin structure factor indicate that the growth of the antiferromagnetic spin correlation is taken into account beyond the decomposed cluster size. We also show that the self-energy obtained from the large-cluster solver is reproduced by our method better than the solution obtained directly for the smaller cluster. When applied to the Mott metal-insulator transition, the rr-DMFT is able to reproduce the reduced critical value for the Coulomb interaction comparable to the large cluster result.
The Kondo effect, the screening of the spin of an impurity by the conduction electrons of a metallic host system, is a standard problem in solid state physics. At weak coupling strengths between the host system and a group of impurities, the Kondo competes with indirect (RKKY) exchange, mediated by the conduction electrons, which promotes magnetic order among the impurities.
This work deals with the physics emerging in impurity systems with spatially confined metallic host materials, relevant to the quantum dots and artificial nanostructures created by scanning tunnelling techniques. It is shown that (i) the finite system size leads to an unconventional reentrant competition, where the Kondo prevails at weak couplings in contradiction to the standard Doniach picture. (ii) A novel mechanism is proposed which ferromagnetically correlates the impurities' magnetic moments without any indirect exchange. (iii) In case of degenerate Fermi levels, a multi-channel Kondo effect is observed. (iv) In the regime of strong couplings magnetic ordering is shown to be driven by a novel inverse indirect magnetic exchange (IIME), which is mediated by magnetically inert Kondo singlets.
The evolution of this physics is studied from the single-impurity Kondo box limit via the Kondo-vs.-RKKY quantum box to the regime of the Kondo-lattice box. Key insights are gained analytically by deriving effective low-energy Hamiltonians in the respective regimes by perturbation theory, and numerically by means of density-matrix renormalisation group (DMRG), dynamical mean-field theory (DMFT), and full diagonalisation calculations.
The presented theoretical concept is robust against weak environmental influences. The predicted effects await an experimental confirmation and exploration.
Der Kondo-Effekt, die Abschirmung eines Storstellen-Spins durch Leitungselektronen eines metallischen Wirtssystems, ist ein Standardproblem in der Festkorperphysik. Bei schwachen Kopplungen zwischen dem Wirtssystem und einer Gruppe von Storstellen konkurriert er mit dem indirekten, durch die Leitungselektronen vermittelten (RKKY) Austausch, der magnetische Ordnungen der Storstellen begunstigt.
Die vorliegende Arbeit behandelt die Physik von Storstellensystemen mit raumlich eingeschrankten metallischen Wirtsmaterialien, die von groser Bedeutung ist fur Quantenpunkte und kunstliche Nanostrukturen, die mit Rastertunneltechniken erschaffen werden konnen. Es wird gezeigt, dass (i) die endliche Systemgrose zu einem unkonventionellen Wettstreit fuhrt, in dem der Kondo-Effekt sich entgegen den Standardvorstellungen nach Doniach bei kleinen Kopplungen durchsetzt. (ii) Ein neuartiger Mechanismus wird vorgeschlagen, der die magnetischen Momente von Storstellen ohne jeglichen indirekten Austausch ferromagnetisch korreliert. (iii) Im Fall von entarteten Fermikanten-Zustanden wird ein multi-channel finite-size Kondo-Effekt beobachtet. (iv) Magnetische Ordnung im Regime groser Kopplungen wird durch einen neuartigen inversen indirekten magnetischen Austausch (IIMA) verursacht, der durch magnetisch inerte Kondo-Singlets vermittelt wird.
Die Entwicklung dieser Physik wird untersucht von der Eine-Storstelle-Kondo-Box, uber die Kondo-vs.-RKKY-Quantum-Box, bis hin zum Regime der Kondo-Gitter-Box. Schlusselerkenntnisse werden analytisch gewonnen durch die storungstheoretische Ableitung von effektiven Niedrigenergie-Hamiltonoperatoren in den entsprechenden Grenzfallen und numerisch mithilfe von Dichtematrix-Renormierungsgruppe (DMRG), dynamischer Meanfield-Theorie (DMFT) und voller Diagonalisierung.
Das vorgestellte Konzept ist robust gegen schwache Umgebungseinflusse. Die vorhergesagten Effekte sehen einer experimentellen Bestatigung und Erforschung entgegen.