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arXiv:0809.3662

Study of nonequilibrium Kondo phenomenon via nonperturbative dynamical theory

Jongbae Hong, Kyungchul Seo

Published Sep 22, 2008• 0 citations
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Abstract

We develop a nonperturbative dynamical theory (NDT) to calculate the retarded Green's function under nonequilibrium conditions. The NDT is particularly useful for treating nonequilibrium transport problems in systems with strong correlation. We apply our NDT to the well-known single-impurity Anderson model at equilibrium to determine its feasibility. We then apply it to a nonequilibrium transport problem in a system with Kondo coupling. An Anderson model with two metallic reservoirs is studied to understand the phenomenon of Kondo-peak splitting in a single-electron transistor of mesoscopic size. We calculate the nonequilibrium retarded Green's function by using the NDT and analyze it in the atomic limit, where the novel coherent phenomenon manifested only under nonequilibrium conditions can be described in an analytical manner. We finally construct a self-consistent loop to calculate the retarded Green's function and present the results for spectral density and differential conductance obtained by the self-consistent method. Our results explain all the features of Kondo-peak splitting observed in experiments. One remarkable conclusion is that Kondo-peak splitting is not the splitting of a conventional Kondo peak, but the splitting of a novel coherent peak created under nonequilibrium steady-state conditions.

DOI
10.48550/arxiv.0809.3662

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We develop a nonperturbative dynamical theory (NDT) to calculate the retarded Green's function under nonequilibrium conditions. The NDT is particularly useful for treating nonequilibrium transport problems in systems with strong correlation. We apply our NDT to the well-known single-impurity Anderson model at equilibrium to determine its feasibility. We then apply it to a nonequilibrium transport problem in a system with Kondo coupling. An Anderson model with two metallic reservoirs is studied to understand the phenomenon of Kondo-peak splitting in a single-electron transistor of mesoscopic size. We calculate the nonequilibrium retarded Green's function by using the NDT and analyze it in the atomic limit, where the novel coherent phenomenon manifested only under nonequilibrium conditions can be described in an analytical manner. We finally construct a self-consistent loop to calculate the retarded Green's function and present the results for spectral density and differential conductance obtained by the self-consistent method. Our results explain all the features of Kondo-peak splitting observed in experiments. One remarkable conclusion is that Kondo-peak splitting is not the splitting of a conventional Kondo peak, but the splitting of a novel coherent peak created under nonequilibrium steady-state conditions.
Nonperturbative dynamic theory has a particular advantage in studying the transport in a quantum impurity system in a steady state. Here, we develop a new approach for obtaining the retarded Green's function expressed in resolvent form. We use the Heisenberg picture to facilitate dynamic theory and propose a new systematic method of collecting the basis vectors spanning the Liouville space, which is the most crucial step in obtaining the resolvent Green's function. We obtain all the linearly independent basis vectors for studying the single-impurity Anderson models with one and two reservoirs. The latter is an appropriate model for studying the Kondo phenomenon in a steady state when a bias is applied. This is one of long standing subjects in theoretical condensed matter physics.
We present improvements of a recently introduced numerical method [E. Arrigoni et al., Phys. Rev. Lett. 110, 086403 (2013)] to compute steady-state properties of strongly correlated electronic systems out of equilibrium. The method can be considered as a nonequilibrium generalization of exact diagonalization based dynamical mean-field theory (DMFT). The key modification for the nonequilibrium situation consists in addressing the DMFT impurity problem within an auxiliary system consisting of the correlated impurity, Nb{N}_{b}Nb​ uncorrelated bath sites, and two Markovian environments (sink and reservoir). Algorithmic improvements in the impurity solver allow to treat efficiently larger values of Nb{N}_{b}Nb​ than previously in DMFT. This increases the accuracy of the results and is crucial for a correct description of the physical behavior of the system in the relevant parameter range including a semiquantitative description of the Kondo regime. To illustrate the approach, we consider a monoatomic layer of correlated orbitals, described by the single-band Hubbard model, attached to two metallic leads. The nonequilibrium situation is driven by a bias voltage applied to the leads. For this system, we investigate the spectral function and the steady-state current-voltage characteristics in the weakly as well as in the strongly interacting limit. In particular, we investigate the nonequilibrium behavior of quasiparticle excitations within the Mott gap of the correlated layer. We find for low-bias voltage Kondo-type behavior in the vicinity of the insulating phase. In particular, we observe a splitting of the Kondo resonance as a function of the bias voltage.
The nonequilibrium spectral properties of the Anderson impurity model with a chemical potential bias are investigated within a numerically exact real-time quantum Monte Carlo formalism. The two-time correlation function is computed in a form suitable for nonequilibrium dynamical mean field calculations. Additionally, the evolution of the model's spectral properties are simulated in an alternative representation, defined by a hypothetical but experimentally realizable weakly coupled auxiliary lead. The voltage splitting of the Kondo peak is confirmed and the dynamics of its formation after a coupling or gate quench are studied. This representation is shown to contain additional information about the dot's population dynamics. Further, we show that the voltage-dependent differential conductance gives a reasonable qualitative estimate of the equilibrium spectral function, but significant qualitative differences are found including incorrect trends and spurious temperature dependent effects.
We study non-equilibrium electron transport through a quantum impurity coupled to metallic leads using the equation of motion technique at finite temperature T . Assuming that the interactions are taking place solely in the impurity and focusing on the infinite Hubbard limit, we compute the out of equilibrium density of states and the differential conductance G2(T, V ) in order to test several scaling laws. We find that G2(T, V )/G2(T, 0) is a universal function of both eV/TK and T/TK, TK being the Kondo temperature. The effect of an in-plane magnetic field on the splitting of the zero bias anomaly in the differential conductance is also analyzed. For a Zeeman splitting , the computed differential conductance peak splitting depends only on /TK, and for large fields approaches the value of 2. Besides studying the traditional two leads setup, we also consider other configurations that mimic recent experiments, namely, an impurity embedded in a mesoscopic wire and the presence of a third weakly coupled lead. In these cases, a double peak structure of the Kondo resonance is clearly obtained in the differential conductance while the amplitude of the highest peak is shown to decrease as ln(eV/TK). Several features of these results are in qualitative agreement with recent experimental observations reported on quantum dots.
We investigate the time evolution of the Kondo resonance in response to a quench by applying the time-dependent numerical renormalization group (TDNRG) approach to the Anderson impurity model in the strong correlation limit. For this purpose, we derive within the TDNRG approach a numerically tractable expression for the retarded two-time nonequilibrium Green function $G(t+{t}^{\ensuremath{'}},t)$, and its associated time-dependent spectral function, $A(\ensuremath{\omega},t)$, for times ttt both before and after the quench. Quenches from both mixed valence and Kondo correlated initial states to Kondo correlated final states are considered. For both cases, we find that the Kondo resonance in the zero temperature spectral function, a preformed version of which is evident at very short times $t\ensuremath{\rightarrow}{0}^{+}$, only fully develops at very long times $t\ensuremath{\gtrsim}1/{T}_{K}$, where TK{T}_{K}TK​ is the Kondo temperature of the final state. In contrast, the final state satellite peaks develop on a fast time scale $1/\mathrm{\ensuremath{\Gamma}}$ during the time interval $\ensuremath{-}1/\mathrm{\ensuremath{\Gamma}}\ensuremath{\lesssim}t\ensuremath{\lesssim}+1/\mathrm{\ensuremath{\Gamma}}$, where $\mathrm{\ensuremath{\Gamma}}$ is the hybridization strength. Initial and final state spectral functions are recovered in the limits $t\ensuremath{\rightarrow}\ensuremath{-}\ensuremath{\infty}$ and $t\ensuremath{\rightarrow}+\ensuremath{\infty}$, respectively. Our formulation of two-time nonequilibrium Green functions within the TDNRG approach provides a first step towards using this method as an impurity solver within nonequilibrium dynamical mean field theory.