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Optical and transport properties of quantum impurity models - an NRG study of generic models and real physical systems

M. Hanl

Published Jan 1, 2014• 1 citation
Publisher

Abstract

This thesis contributes to the understanding of impurity models. It is divided into two main parts, with a general introduction given in Part I and the research related to it presented in Part II, with the second part being subdivided into two main projects. In the first project, the influence of two many-body effects, the Kondo effect and the Fermi edge singularity, on the absorption and emission spectra of self-assembled quantum dots (QDs) is examined. Whereas the Kondo effect so far was always examined with transport experiments, we show that it has been observed with optical methods for the first time, by comparing experimental data for the absorption line shapes of QDs to calculations with the numerical renormalization group. We continue by examining a QD with strong optical coupling of the energy levels. The resulting interplay of Rabi-oscillations and Kondo effect leads to a new many-body state, a secondary, outer Kondo effect, with Kondo-like correlations between the spin-Kondo and the trion state. The last work regarding optics at QDs addresses the Fermi edge singularity. We show that for QDs this phenomenon can be described numerically on a quantitative level. The second project concerns transport properties of impurity models. First, we present a comprehensive study of the Kondo effect for an InAs-nanowire QD, a system for which the Kondo effect was observed only a few years ago. The second study regarding transport concerns the Kondo effect in bulk metals with magnetic impurities. Although nowadays the Kondo effect is often studied with QDs, it was discovered for iron impurities in noble metals like gold and silver. However, it was unknown for a long time which exact realization of Kondo model describes these systems. We identify the model by comparing numerical calculations for the magnetoresistivity and the dephasing rate for different models to experimental results. The third work about transport concerns the phenomenon that for a fixed type of Kondo model quantities like the magnetoresistivity or the conductivity, respectively, can be scaled onto a universal curve for different parameters, when energies are rescaled with the the Kondo temperature $T_K$, since it is the only relevant low energy scale of the problem. For finite bandwidth, however, different definitions of $T_K$ (which coincide in the limit of infinite bandwidth) lead to different $T_K$-values. We show that with a very common definition of $T_K$, finite bandwidth, which is always present at numerical calculations, can deteriorate the universality of rescaled curves, and we offer an alternative definition of $T_K$ which ensures proper scaling. In the last study presented in this thesis we calculate the Fermi-liquid coefficients for fully screened multi-channel Kondo models. For temperatures below $T_K$, these models show Fermi-liquid behavior, and the impurity density of states and certain quantities which depend on it, like resistivity, show quadratic dependencies on parameters like temperature or magnetic field, described by the Fermi-liquid coefficients. We calculate these coefficients both analytically and numerically.

DOI
10.5282/edoc.17460

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This thesis contributes to the understanding of impurity models. It is divided into two main parts, with a general introduction given in Part I and the research related to it presented in Part II, with the second part being subdivided into two main projects. In the first project, the influence of two many-body effects, the Kondo effect and the Fermi edge singularity, on the absorption and emission spectra of self-assembled quantum dots (QDs) is examined. Whereas the Kondo effect so far was always examined with transport experiments, we show that it has been observed with optical methods for the first time, by comparing experimental data for the absorption line shapes of QDs to calculations with the numerical renormalization group. We continue by examining a QD with strong optical coupling of the energy levels. The resulting interplay of Rabi-oscillations and Kondo effect leads to a new many-body state, a secondary, outer Kondo effect, with Kondo-like correlations between the spin-Kondo and the trion state. The last work regarding optics at QDs addresses the Fermi edge singularity. We show that for QDs this phenomenon can be described numerically on a quantitative level. The second project concerns transport properties of impurity models. First, we present a comprehensive study of the Kondo effect for an InAs-nanowire QD, a system for which the Kondo effect was observed only a few years ago. The second study regarding transport concerns the Kondo effect in bulk metals with magnetic impurities. Although nowadays the Kondo effect is often studied with QDs, it was discovered for iron impurities in noble metals like gold and silver. However, it was unknown for a long time which exact realization of Kondo model describes these systems. We identify the model by comparing numerical calculations for the magnetoresistivity and the dephasing rate for different models to experimental results. The third work about transport concerns the phenomenon that for a fixed type of Kondo model quantities like the magnetoresistivity or the conductivity, respectively, can be scaled onto a universal curve for different parameters, when energies are rescaled with the the Kondo temperature TKT_KTK​, since it is the only relevant low energy scale of the problem. For finite bandwidth, however, different definitions of TKT_KTK​ (which coincide in the limit of infinite bandwidth) lead to different TKT_KTK​-values. We show that with a very common definition of TKT_KTK​, finite bandwidth, which is always present at numerical calculations, can deteriorate the universality of rescaled curves, and we offer an alternative definition of TKT_KTK​ which ensures proper scaling. In the last study presented in this thesis we calculate the Fermi-liquid coefficients for fully screened multi-channel Kondo models. For temperatures below TKT_KTK​, these models show Fermi-liquid behavior, and the impurity density of states and certain quantities which depend on it, like resistivity, show quadratic dependencies on parameters like temperature or magnetic field, described by the Fermi-liquid coefficients. We calculate these coefficients both analytically and numerically.
This thesis contributes to the field of transport through quantum dots. These devices allow for a controlled study of quantum transport and fundamental physical effects, like the Kondo effect. In this thesis we will focus on dots that are well described by generalized Anderson impurity models, where the discrete levels of the quantum dot are tunnel-coupled to fermionic reservoirs. The model parameters, like level energy and width, can be tuned in experiments. Therefore these systems constitute a valuable arena for testing experiment against theory and vice versa. In order to describe these strongly correlated systems, we employ the numerical renormalization group method. This allows us to address both longstanding questions concerning experimental results and new physical phenomena in these fundamental models. This thesis consists of three major projects. The first and most extensive one is concerned with the phase of the transmission amplitude through a quantum dot. Measurements of many-electron quantum dots with small level spacing reveal universal phase behaviour, a result not fully understood for almost 10 years. Recent experiments have seen that, contrarily, for dots with only a few electrons, i.e. large level spacing, the phase depends on the mesoscopic dot parameters. Analyzing a multi-level Anderson model, we show that the generic feature of the two regimes can be reproduced in the regime of overlapping levels or well separated levels, respectively. Thereby the universal character follows from Fano-type antiresonances of the renormalized single-particle levels. Moderate temperature supports the universal character. In the mesoscopic regime, we also investigate the effect of Kondo correlations on the transmission phase. In a second project we analyze a quantum dot coupled to a superconducting reservoir. In contrast to previous belief, the energy resolution of our method is not restricted by the energy scale of the superconducting gap, leading to new insights into the method. The high resolution allows us to resolve sharp peaks in the spectral function that emerge for a certain regime of parameters. A third project deals with a quantum dot coupled to two independent channels, a system known to exhibit non-Fermi liquid behaviour. We investigate the existence of the non-Fermi liquid regime when driving the system out of the Kondo regime by emptying the dot. We find that the extent of the non-Fermi liquid regime strongly depends on the mechanisms that couple impurity and reservoirs but prevent mixing of the latter.
This thesis focuses on the study of dissipative quantum impurity models. Quantum impurity models describe a localized quantum system, known as the impurity, that interacts with a large quantum bath, enabling the exploration of essential phenomena such as the Kondo effect in magnetic impurities and the transport properties in quantum dots. An intriguing extension of these models is the exploration of the interplay between strong correlations and dissipation. Dissipation, often described by the Lindblad master equation in its Markovian limit, introduces challenges and opportunities as it interacts with coherent many-body effects. In this thesis, we want to investigate the non-equilibrium dynamics of quantum impurity systems influenced by both strong correlations and dissipation across four main parts. We begin by developing numerical methods, specifically a diagrammatic Monte Carlo technique, to analyze the real-time dynamics of dissipative quantum impurity models. Our findings demonstrate that local Markovian dissipation enhances the convergence of Monte Carlo sampling by constraining the process to a reduced subspace of diagrams. This effectively mitigates the sign problem and facilitates the exploration of longer time scales compared to conventional unitary approaches. In the second part, we derive a self-consistent dynamical map using the Non-Crossing Approximation to study the long-term behavior of dissipative quantum impurity models. This method effectively resums diagrams into a self-consistent Dyson equation, capturing essential non-Markovian environmental effects, including the Kondo effect. In a third part, we examine the relationship between Kondo physics and Markovian dissipation by investigating an interacting quantum dot coupled to a metallic bath under continuous charge monitoring. We identify a crossover from Kondo screening to the Quantum Zeno effect, effectively described by a non-Hermitian Kondo model in the weak dissipation regime. Finally, the last part explores the effects of particle losses on the Kondo effect and the Kondo-Zeno crossover. Preliminary results indicate that while single-particle losses reduce many-body effects, two-body losses introduce intriguing phenomena, such as spin decay and hints of the Kondo-Zeno crossover, along with an unusual spectral function exhibiting a low-frequency lineshape.
We study the nonequilibrium transport properties of fully (exactly) screened Kondo quantum dots subject to a finite bias voltage or a finite temperature. First, we calculate the Fermi-liquid coefficients of the conductance for models with arbitrary spin, i.e., its leading behavior for small bias voltages or temperatures. Second, we determine the low-temperature behavior of the static susceptibility from the exactly known Bethe ansatz results for the magnetization. Third, we study the crossover from strong to weak coupling in the spin-1/2 and the spin-1 models coupled to one or two screening channels, respectively. Using a real-time renormalization group method we calculate the static and dynamical spin-spin correlation functions for the spin-1/2 model as well as the linear and differential conductance and the static susceptibility for the spin-1 model. We define various Kondo scales and discuss their relations. We assess the validity of the renormalization-group treatment by comparing with known results for the temperature dependence of the linear conductance and static susceptibility as well as the Fermi-liquid behavior at low energies.
In this work we consider several exactly solvable models of magnetic impurities in critical quantum antiferromagnetic spin chains and multichannel Kondo impurities. Their ground-state properties are studied, and the finite set of nonlinear integral equations which exactly describe the thermodynamics of the models is constructed. We obtain several analytical low-energy expressions for the temperature, magnetic field, and frequency dependences of important characteristics of exactly solvable disordered quantum spin models and disordered multichannel Kondo impurities with essential many-body interactions. We show that the only low-energy parameter that gets renormalized is the velocity of the low-lying excitations (or the effective crossover scale connected with each impurity); the others appear to be universal. In our study several kinds of strong disorder important for experiments were used. Some of them produce low divergences in certain characteristics of our strongly disordered critical systems (compared with finite values for the homogeneous case or a single impurity). For weak disorder, or for narrow distributions of the local Kondo temperatures, our exact results reveal the presence of Kondo screening of disordered ensembles of magnetic impurities by low-lying excitations of the host. We point out that our results qualitatively coincide with the data of experiments on real disordered quasi-one-dimensional antiferromagnetic systems and with the similar behavior of some heavy metallic alloys.
The focus of this thesis is set on the calculation of spectral functions for low-dimensional quantum systems. At first the quantum many-body problem is introduced and the related spectral functions of interest are defined. In a next step the applied numerical algorithms are presented: Exact diagonalization & Lanczos algorithm, the numerical renormalization group (NRG) and the density matrix renormalization group (DMRG) in the formulation of matrix product states (MPS). The main focus is set on the calculation of spectral functions with these algorithms. In particular for the DMRG a new algorithm is presented which combines the Lanczos algorithm with matrix product states. The presented algorithms are applied to different problems. The first system denotes a copper crystal with magnetic (cobalt/iron) impurities. These materials are known Kondo-systems, i.e. they show an untypical increase in the resistivity with decreasing temperature. At low temperatures local moments will develop, which will be screened from the surrounding conduction band electrons. The ground state of the system is a long-range strongly correlated many-body state between conduction band electrons and local moments. In the singleparticle impurity spectral function a so-called Kondo resonance at the Fermi energy is formed below the Kondo temperature. In scanning tunneling microscope measurements the spectral function at the surface - the so-called local density of states - of the copper crystals with buried impurities in varying depth was measured. The goal of this study is to verify the existence of long-range Kondo signatures via a comparison of the spectral functions for impurities with different depth below the surface. Therefore in this work numerical simulations are used to calculate the local density of states at the surface. The single impurity Anderson model (SIAM) is applied which shows the Kondo resonance in the impurity spectral function. In order to calculate the local density of states at the surface of the copper crystal the equations of motion of the SIAM and the Dyson equation are used and then solved by a combination of numerical renormalization group and band structure calculations of the copper crystal (linear combination of atomic orbitals). The simulation for impurities in different depth below the surface and the experimental data are in very good agreement and hence support the measurement of a long-range Kondo signature. Furthermore the simulations allow to determine the Kondo temperature of a single impurity. The focus of the second part is set on the one-dimensional Heisenberg model. The spectral function of interest is here the dynamic spin structure factor. The newly developed MPS-Lanczos algorithm within the DMRG is used to calculate the dynamic spin structure factor. The results are compared to analytic results from the Bethe ansatz. In the end the new algorithm is discussed in respect to existing methods within the DMRG to calculate spectral functions.
In this thesis we deal with the description of quantum impurity systems. In order to achieve such an aim, we exploit in the first part of this work the Reduced Density Matrix (RDM) formalism, in the second one the Density Matrix-Numerical Renormalization Group (DM-NRG) method. The first half of the thesis deals with the derivation and the application of out-of-equilibrium and non-perturbative approximations for the dynamics of the Single Impurity Anderson Model (SIAM) in the perturbative, intermediate coupling and Kondo cross-over regimes. In this part of the thesis, the main aim is to develop new technical tools useful to extend the RDM formalism from the well established perturbative regime to the intermediate and, in the future, to the strong coupling regimes. In this part, we analyse the advantages and drawbacks of the so-called Dressed Second Order (DSO), Dressed DSO (DDSO) and the Resonant Tunnelling Approximation (RTA). In the DSO we include processes capable to describe the broadening of the Coulomb blockade peaks but the DSO itself, as the RTA, is not capable to describe the Kondo resonance width properly. In the DDSO we propose a prescription to solve this issue and to describe properly the exponential dependence of the Kondo resonance width. However, in the DDSO the vertex corrections are not included and this yields a spurious conductance peak in the empty orbital regime (Coulomb valley with zero electrons). For this reason we turn our attention to the inclusion of the vertex corrections within the RTA framework. In the second part, we describe transport and thermodynamic properties of carbon-nanotubes (CNTs) based quantum dots using the DM-NRG method. We present results on the spectral function and the linear conductance in cooperation with Catalin Pascu Moca and Gergely Zarand from the Universities of Oradea and Budapest, respectively. In order to model the CNTs we consider an extended Anderson Hamiltonian. Exploiting such an Hamiltonian we study the crossover from the SU(4) to the SU(2) Kondo effect. We demonstrate numerically and analytically that the Kondo temperature scales inversely with respect to the SU(4)-symmetry breaking parameter Δ\DeltaΔ, tending to the Kondo temperature of the SU(2) Kondo effect in the large Δ\DeltaΔ limit. Furthermore we study the CNT quantum dot in the presence of a parallel and perpendicular (with respect to the CNT axis) magnetic field. We find necessary conditions to observe the so-called ``Kondo revivals'' for specific values of the magnetic field. In the final part of this thesis, we model a real world device realised by Jean-Pierre Cleuziou, Ngoc-Viet Nguyen and Wolfgang Wernsdorfer in Grenoble by means of the previously studied Hamiltonian. For this system we search for the best set of parameters to reproduce the experimentally measured linear conductance and we study the underlying Kondo state evaluating the CNT added entropy and specific heat.