Numerical Renormalization Group Calculations Research Articles

Abrupt disappearance and re-emergence of the SU(4) and SU(2) Kondo effects due to population inversion

The interplay of almost degenerate levels in quantum dots and molecular junctions with possibly different couplings to the reservoirs has lead to many observable phenomena, such as the Fano effect, transmission phase slips and the SU(4) Kondo effect. Here we predict a dramatic repeated disappearance and reemergence of the SU(4) and anomalous SU(2) Kondo effects with increasing gate voltage. This phenomenon is attributed to the level occupation switching which has been previously invoked to explain the universal transmission phase slips in the conductance through a quantum dot. We use analytical arguments and numerical renormalization group calculations to explain the observations and discuss their experimental relevance and dependence on the physical parameters.

Scaling of subgap excitations in a superconductor-semiconductor nanowire quantum dot

A quantum dot coupled to a superconducting contact provides a tunable artificial analogue of a magnetic atom in a superconductor, a paradigmatic quantum impurity problem. We realize such a system with an InAs semiconductor nanowire contacted by an Al-based superconducting electrode. We use an additional normal-type contact as weakly coupled tunnel probe to perform tunneling spectroscopy measurements of the elementary sub-gap excitations, known as Andreev bound states or Yu-Shiba-Rusinov states. We demonstrate that the energy of these states, $\zeta$, scales with the ratio between the Kondo temperature, $T_K$, and the superconducting gap, $\Delta$. $\zeta$ vanishes for $T_K/\Delta \approx 0.6$, denoting a quantum phase transition between spin singlet and doublet ground states. By further leveraging the gate control over the quantum dot parameters, we determine the singlet-doublet phase boundary in the stability diagram of the system. Our experimental results show remarkable quantitative agreement with numerical renormalization group calculations.

Fate of the one-dimensional Ising quantum critical point coupled to a gapless boson

The problem of a quantum Ising degree of freedom coupled to a gapless bosonic mode appears naturally in many one-dimensional systems, yet surprisingly little is known how such a coupling affects the Ising quantum critical point. We investigate the fate of the critical point in a regime, where the weak coupling renormalization group (RG) indicates a flow toward strong coupling. Using a renormalization group analysis and numerical density matrix renormalization group (DMRG) calculations we show that, depending on the ratio of velocities of the gapless bosonic mode and the Ising critical fluctuations, the transition may remain continuous or become fluctuation-driven first order. The two regimes are separated by a tricritical point of a novel type.

Magnetic impurities in spin-split superconductors

Hybrid semiconductor-superconductor quantum dot devices are tunable physical realizations of quantum impurity models for a magnetic impurity in a superconducting host. The binding energy of the localized sub-gap Shiba states is set by the gate voltages and external magnetic field. In this work we discuss the effects of the Zeeman spin splitting which is generically present both in the quantum dot and in the (thin-film) superconductor. The unequal $g$-factors in semiconductor and superconductor materials result in respective Zeeman splittings of different magnitude. We consider both classical and quantum impurities. In the first case we analytically study the spectral function and the sub-gap states. The energy of bound states depends on the spin-splitting of the Bogoliubov quasiparticle bands as a simple rigid shift. For the case of collinear magnetization of impurity and host, the Shiba resonance of a given spin polarization remains unperturbed when it overlaps with the branch of the quasiparticle excitations of the opposite spin polarization. In the quantum case, we employ numerical renormalization group calculations to study the effect of the Zeeman field for different values of the $g$-factors of the impurity and of the superconductor. We find that in general the critical magnetic field for the singlet-doublet transition changes non-monotonically as a function of the superconducting gap, demonstrating the existence of two different transition mechanisms: Zeeman splitting of Shiba states or gap closure due to Zeeman splitting of Bogoliubov states. We also study how in the presence of spin-orbit coupling, modeled as an additional non-collinear component of the magnetic field at the impurity site, the Shiba resonance overlapping with the quasiparticle continuum of the opposite spin gradually broadens and then merges with the continuum.

Josephson-phase-controlled interplay between correlation effects and electron pairing in a three-terminal nanostructure

We study the subgap spectrum of the interacting single-level quantum dot coupled between two superconducting reservoirs, forming the Josephson-type circuit, and additionally hybridized with a metallic normal lead. This system allows for the phase-tunable interplay between the correlation effects and the proximity-induced electron pairing resulting in the singlet-doublet (0-$\pi$) crossover and the phase-dependent Kondo effect. We investigate the spectral function, induced local pairing, Josephson supercurrent, and Andreev conductance in a wide range of system parameters by the numerically exact Numerical Renormalization Group and Quantum Monte Carlo calculations along with perturbative treatments in terms of the Coulomb repulsion and the hybridization term. Our results address especially the correlation effects reflected in dependencies of various quantities on the local Coulomb interaction strength as well as on the coupling to the normal lead. We quantitatively establish the phase-dependent Kondo temperature $\log T_{K}(\phi)\propto\cos^{2}(\phi/2)$ and show that it can be read off from the half-width of the zero-bias enhancement in the Andreev conductance in the doublet phase, which can be experimentally measured by the tunneling spectroscopy.

Adaptive broadening to improve spectral resolution in the numerical renormalization group

We propose an adaptive scheme of broadening the discrete spectral data from numerical renormalization group (NRG) calculations to improve the resolution of dynamical properties at finite energies. While the conventional scheme overbroadens narrow features at large frequency by broadening discrete weights with constant width in log-frequency, our scheme broadens each discrete contribution individually based on its sensitivity to a $z$-shift in the logarithmic discretization intervals. We demonstrate that the adaptive broadening better resolves various features in noninteracting and interacting models at comparable computational cost. The resolution enhancement is more significant for coarser discretization as typically required in multiband calculations. At low frequency below the energy scale of temperature, the discrete NRG data necessarily needs to be broadened on a linear scale. Here we provide a method that minimizes transition artifacts in between these broadening kernels.

Renormalized parameters and perturbation theory in dynamical mean-field theory for the Hubbard model

We calculate the renormalized parameters for the quasiparticles and their interactions for the Hubbard model in the paramagnetic phase as deduced from the low energy Fermi liquid fixed point using the results of a numerical renormalization group calculation (NRG) and dynamical mean-field theory (DMFT). Even in the low density limit there is significant renormalization of the local quasiparticle interaction $\tilde U$, in agreement with estimates based on the two-particle scattering theory of Kanamori (1963). On the approach to the Mott transition we find a finite ratio for $\tilde U/\tilde D$, where $2\tilde D$ is the renormalized bandwidth, which is independent of whether the transition is approached by increasing the on-site interaction $U$ or on increasing the density to half-filling.The leading $\omega^2$ term in the self-energy and the local dynamical spin and charge susceptibilities are calculated within the renormalized perturbation theory (RPT) and compared with the results calculated directly from the NRG-DMFT. The dynamic ${\bf q},\omega$ spin susceptibility $\chi({\bf q},\omega)$ is also estimated from repeated quasiparticle scattering with a local renormalized scattering vertex.

Low-temperature behavior of transmission phase shift across a Kondo correlated quantum dot

We study the transmission phase shift across a Kondo correlated quantum dot in a GaAs heterostructure at temperatures below the Kondo temperature ($T < T_{\rm K}$), where the phase shift is expected to show a plateau at $\pi/2$ for an ideal Kondo singlet ground state. Our device is tuned such that the ratio $\Gamma/U$ of level width $\Gamma$ to charging energy $U$ is quite large ($\lesssim 0.5$ rather than $\ll 1$). This situation is commonly used in GaAs quantum dots to ensure Kondo temperatures large enough ($\simeq 100$ mK here) to be experimentally accessible; however it also implies that charge fluctuations are more pronounced than typically assumed in theoretical studies focusing on the regime $\Gamma/U \ll 1$ needed to ensure a well-defined local moment. Our measured phase evolves monotonically by $\pi$ across the two Coulomb peaks, but without being locked at $\pi/2$ in the Kondo valley for $T \ll T_{\rm K}$, due to a significant influence of large $\Gamma/U$. Only when $\Gamma/U$ is reduced sufficiently does the phase start to be locked around $\pi/2$ and develops into a plateau at $\pi/2$. Our observations are consistent with numerical renormalization group calculations, and can be understood as a direct consequence of the Friedel sum rule that relates the transmission phase shift to the local occupancy of the dot, and thermal average of a transmission coefficient through a resonance level near the Fermi energy.

Alternating-spin S = 3/2 and σ = 1/2 Heisenberg chain with isotropic three-body exchange interactions

The promotion of collinear classical spin configurations as well as the enhanced tendency towards nearest-neighbor clustering of the quantum spins are typical features of the frustrating isotropic three-body exchange interactions in Heisenberg spin systems. Based on numerical density-matrix renormalization group calculations, we demonstrate that these extra interactions in the Heisenberg chain constructed from alternating S=3/2 and sigma=1/2 site spins can generate numerous specific quantum spin states, including some partially-polarized ferrimagnetic states as well as a doubly-degenerate non-magnetic gapped phase. In the non-magnetic region of the phase diagram, the model describes a crossover between the spin-1 and spin-2 Haldane-type states.

Universality and Scaling in a Charge Two-Channel Kondo Device.

We study a charge two-channel Kondo model, demonstrating that recent experiments [Z. Iftikhar etal, Nature (London) 526, 233 (2015)] realize an essentially perfect quantum simulation-not just of its universal physics, but also nonuniversal effects away from the scaling limit. Numerical renormalization group (RG) calculations yield conductance line shapes encoding RG flow to a critical point involving a free Majorana fermion. By mimicking the experimental protocol, the experimental curve is reproduced quantitatively over 9 orders of magnitude, although we show that far greater bandwidth/temperature separation is required to obtain the universal result. Fermi liquid instabilities are also studied: In particular, our exact analytic results for nonlinear conductance provide predictions away from thermal equilibrium, in the regime of existing experiments.

Constructive influence of the induced electron pairing on the Kondo state.

Superconducting order and magnetic impurities are usually detrimental to each other. We show, however, that in nanoscopic objects the induced electron pairing can have constructive influence on the Kondo effect originating from the effective screening interactions. Such situation is possible at low temperatures in the quantum dots placed between the conducting and superconducting reservoirs, where the proximity induced electron pairing cooperates with the correlations amplifying the spin-exchange potential. The emerging Abrikosov-Suhl resonance, which is observable in the Andreev conductance, can be significantly enhanced by increasing the coupling to superconducting lead. We explain this intriguing tendency within the Anderson impurity model using: the generalized Schrieffer-Wolff canonical transformation, the second order perturbative treatment of the Coulomb repulsion, and the nonperturbative numerical renormalization group calculations. We also provide hints for experimental observability of this phenomenon.

Josephson effect in a triple-quantum-dot ring with one dot coupled to superconductors: Numerical renormalization group calculations

We investigate the Josephson effect in a triple-quantum-dot ring in which only one dot is coupled to the superconductors, by performing the numerical renormalization group calculations. As a result, two kinds of Josephson phase transitions arise. One is the phase transition accompanied by the sharp change of the current direction, whereas the other phase transition is only accompanied by the smooth change of the current direction. Our analysis shows that in this structure, the phase transitions are determined by the variation of interdot spin correlations. The geometry of triple-dot ring induces various spin-correlation modes, leading to the complicate phase transitions. What's notable is that a spin singlet can form between the two lateral dots, which is decoupled from the main channel of this structure. It is certain that such a structure provides an alternative proposal to manipulate the spin correlation between the lateral dots.

Spin susceptibility of Anderson impurities in arbitrary conduction bands

Spin susceptibility of Anderson impurities is a key quantity in understanding the physics of Kondo screening. Traditional numerical renormalization group (NRG) calculation of the impurity contribution $\chi_{\textrm{imp}}$ to susceptibility, defined originally by Wilson in a flat wide band, has been generalized before to structured conduction bands. The results brought about non-Fermi-liquid and diamagnetic Kondo behaviors in $\chi_{\textrm{imp}}$, even when the bands are not gapped at the Fermi energy. Here, we use the full density-matrix (FDM) NRG to present high-quality data for the local susceptibility $\chi_{\textrm{loc}}$ and to compare them with $\chi_{\textrm{imp}}$ obtained by the traditional NRG. Our results indicate that those exotic behaviors observed in $\chi_{\textrm{imp}}$ are unphysical. Instead, the low-energy excitations of the impurity in arbitrary bands only without gap at the Fermi energy are still a Fermi liquid and paramagnetic. We also demonstrate that unlike the traditional NRG yielding $\chi_{\textrm{loc}}$ less accurate than $\chi_{\textrm{imp}}$, the FDM method allows a high-precision dynamical calculation of $\chi_{\textrm{loc}}$ at much reduced computational cost, with an accuracy at least one order higher than $\chi_{\textrm{imp}}$. Moreover, artifacts in the FDM algorithm to $\chi_{\textrm{imp}}$, and origins of the spurious non-Fermi-liquid and diamagnetic features are clarified. Our work provides an efficient high-precision algorithm to calculate the spin susceptibility of impurity for arbitrary structured bands, while negating the applicability of Wilson's definition to such cases.

Universal Fermi liquid crossover and quantum criticality in a mesoscopic system.

Quantum critical systems derive their finite-temperature properties from the influence of a zero-temperature quantum phase transition. The paradigm is essential for understanding unconventional high-Tc superconductors and the non-Fermi liquid properties of heavy fermion compounds. However, the microscopic origins of quantum phase transitions in complex materials are often debated. Here we demonstrate experimentally, with support from numerical renormalization group calculations, a universal crossover from quantum critical non-Fermi liquid behaviour to distinct Fermi liquid ground states in a highly controllable quantum dot device. Our device realizes the non-Fermi liquid two-channel Kondo state, based on a spin-1/2 impurity exchange-coupled equally to two independent electronic reservoirs. On detuning the exchange couplings we observe the Fermi liquid scale T*, at energies below which the spin is screened conventionally by the more strongly coupled channel. We extract a quadratic dependence of T* on gate voltage close to criticality, and validate an asymptotically exact description of the universal crossover between strongly correlated non-Fermi liquid and Fermi liquid states.

High-order terms in the renormalized perturbation theory for the Anderson impurity model

We study the renormalized perturbation theory of the single-impurity Anderson model, particularly the high-order terms in the expansion of the self-energy in powers of the renormalized coupling $\tilde{U}$. Though the presence of counter-terms in the renormalized theory may appear to complicate the diagrammatics, we show how these can be seamlessly accommodated by carrying out the calculation order-by-order in terms of skeleton diagrams. We describe how the diagrams pertinent to the renormalized self-energy and four-vertex can be automatically generated, translated into integrals and numerically integrated. To maximize the efficiency of our approach we introduce a generalized $k$-particle/hole propagator, which is used to analytically simplify the resultant integrals and reduce the dimensionality of the integration. We present results for the self-energy and spectral density to fifth order in $\tilde{U}$, for various values of the model asymmetry, and compare them to a Numerical Renormalization Group calculation.

Spatially extended underscreened Kondo state from collective molecular spin

The magnetic state and the Kondo effect in Mn phthalocyanine (MnPc) molecules on Pb(111) were investigated using low-temperature scanning tunneling microscopy (STM), density-functional theory, and numerical renormalization group calculations. We found that a unique spin state induced by the strong $\ensuremath{\pi}\ensuremath{-}d$ interaction between the Mn $d$-orbitals and ligand \ensuremath{\pi}-orbitals causes an underscreened Kondo effect observed both at Mn and the ligand. STM observations show that a Kondo resonance extends over the pyrrole ring in the Pc ligand rather than remaining localized at Mn. In gas-phase MnPc, we reveal that the $\ensuremath{\pi}\ensuremath{-}d$ interaction result in an $S=3/2$ collective spin state extended over the Pc ligand with a complex spin polarization inside the molecule. On Pb(111), charge transfer from the substrate reduces the total spin of MnPc from 3/2 to 1 while the intramolecular $\ensuremath{\pi}\ensuremath{-}d$ interaction is maintained. Partial screening of this collective $S=1$ spin state by the conduction electron in Pb(111) makes the Kondo resonance also observed at the ligand part, which is not directly hybridized with the substrate.

Fermi-liquid theory for the single-impurity Anderson model

We generalize Nozi\`eres' Fermi-liquid theory for the low-energy behavior of the Kondo model to that of the single-impurity Anderson model. In addition to the electrons' phase shift at the Fermi energy, the low-energy Fermi-liquid theory is characterized by four Fermi-liquid parameters: the two given by Nozi\`eres that enter to first order in the excitation energy, and two additional ones that enter to second order and are needed away from particle-hole symmetry. We express all four parameters in terms of zero-temperature physical observables, namely the local charge and spin susceptibilities and their derivatives with respect to the local level position. We determine these in terms of the bare parameters of the Anderson model using Bethe Ansatz and Numerical Renormalization Group (NRG) calculations. Our low-energy Fermi-liquid theory applies throughout the crossover from the strong-coupling Kondo regime via the mixed-valence regime to the empty-orbital regime. From the Fermi-liquid theory, we determine the conductance through a quantum dot symmetrically coupled to two leads in the regime of small magnetic field, low temperature and small bias voltage, and compute the coefficients of the $\sim B^2$, $\sim T^2$, and $\sim V^2$ terms \textit{exactly} in terms of the Fermi-liquid parameters. The coefficients of $T^2$, $V^2$ and $B^2$ are found to change sign during the Kondo to empty-orbital crossover. The crossover becomes universal in the limit that the local interaction is much larger than the level width. For completeness, we also compute the shot noise and discuss the resulting Fano factor.

Co adatoms on Cu surfaces: Ballistic conductance and Kondo temperature

The Kondo zero-bias anomaly of Co adatoms probed by scanning tunneling microscopy is known to depend on the height of the tip above the surface, and this dependence is different on different low index Cu surfaces. On the (100) surface, the Kondo temperature first decreases then increases as the tip approaches the adatom, while on the (111) surface it is virtually unaffected. These trends are captured by combined density functional theory and numerical renormalization-group calculations. The adatoms are found to be described by an $S=1$ Anderson model on both surfaces, and ab initio calculations help identify the symmetry of the active $d$ orbitals. We correctly reproduce the Fano line shape of the zero-bias anomaly for Co/Cu(100) in the tunneling regime but not in the contact regime, where it is probably dependent on the details of the tip and contact geometry. The line shape for Co/Cu(111) is presumably affected by the presence of surface states, which are not included in our method. We also discuss the role of symmetry, which is preserved in our model scattering geometry but most likely broken in experimental conditions.

Multiple magnetic impurities on surfaces: Scattering and quasiparticle interference

We study systems of multiple interacting quantum impurities deposited on a metallic surface in a 3D host. For the real-space two-impurity problem, using numerical renormalization group calculations, a rich range of behavior is shown to arise due to the interplay between Kondo physics and effective RKKY interactions - provided the impurity separation is small. Such calculations allow identification of the minimum impurity separation required for a description in terms of independent impurities, and thereby the onset of the 'dilute impurity limit' in many-impurity systems. A 'dilute cluster' limit is also identified in systems with higher impurity density, where inter-impurity interactions are only important within independent clusters. We calculate the quasiparticle interference (QPI) due to two and many impurities, and explore the consequences of the independent impurity/cluster paradigms. Our results provide a framework to investigate the effects of disorder due to interacting impurities at experimentally relevant surface coverages.

Interaction effects on a Majorana zero mode leaking into a quantum dot

We have recently shown [Phys. Rev. B 89, 165314 (2014)] that a noninteracting quantum dot coupled to a one-dimensional topological superconductor and to normal leads can sustain a Majorana mode even when the dot is expected to be empty, i.e., when the dot energy level is far above the Fermi level of the leads. This is due to the Majorana bound state of the wire leaking into the quantum dot. Here we extend this previous work by investigating the low-temperature quantum transport through an interacting quantum dot connected to source and drain leads and side coupled to a topological wire. We explore the signatures of a Majorana zero mode leaking into the quantum dot for a wide range of dot parameters, using a recursive Green's function approach. We then study the Kondo regime using numerical renormalization group calculations. We observe the interplay between the Majorana mode and the Kondo effect for different dot-wire coupling strengths, gate voltages, and Zeeman fields. Our results show that a ``0.5'' conductance signature appears in the dot despite the interplay between the leaked Majorana mode and the Kondo effect. This robust feature persists for a wide range of dot parameters, even when the Kondo correlations are suppressed by Zeeman fields and/or gate voltages. The Kondo effect, on the other hand, is suppressed by both Zeeman fields and gate voltages. We show that the zero-bias conductance as a function of the magnetic field follows a well-known universality curve. This can be measured experimentally, and we propose that the universal conductance drop followed by a persistent conductance of $0.5{e}^{2}/h$ is evidence of the presence of Majorana-Kondo physics. These results confirm that this ``0.5'' Majorana signature in the dot remains even in the presence of the Kondo effect.