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We introduce a method based on auxiliary master equation for solving the problem of an impurity with local electron-electron and electron-phonon interaction embedded between two conduction leads with a finite bias voltage. The Anderson-Holstein Hamiltonian is transformed to a corresponding Lindblad equation with a reduced set of sites providing an optimal approximation of the hybridization function. The problem is solved in the superfermion representation using configuration interaction for fermions and bosons. The phonon basis is shifted and rotated with the intention of permitting a low phonon basis cutoff even in the strong-coupling regime. We benchmark this approach with the numerical renormalization group in equilibrium, finding excellent agreement. We observe, however, that the rotation brings no advantage beyond the bare shift. This is even more apparent out of equilibrium, where issues in convergence with respect to the size of the phononic Hilbert space occur only in the rotated basis. As an application of the method, we explore the evolution of the phononic peak in the differential conductance spectra with changing phonon frequency., Comment: Comments welcome

Local quantum phase transitions driven by Kondo correlations have been theoretically proposed in several magnetic nanosystems; however, clear experimental signatures are scant. Modeling a nickelocene molecule on a Cu(100) substrate as a two-orbital Anderson impurity with single-ion easy-plane anisotropy coupled to two conduction bands, we find that recent scanning tunneling spectra measured at different microscope tip heights reveal the existence of a topological quantum phase transition from the usual local Fermi liquid with high zero-bias conductance to a non-Landau Fermi liquid, characterized by a non-trivial quantized Luttinger integral, with a small conductance. The effects of intermediate valence, finite temperature, and structural relaxation of the molecule position allow us to explain the different observed behaviors., Comment: 6 pages, 4 figures. Accepted in SciPost Physics

The paradigm of Landau's Fermi liquid theory has been challenged with the finding of a strongly interacting Fermi liquid that cannot be adiabatically connected to a non-interacting system. A spin-1 two-channel Kondo impurity with anisotropy D has a quantum phase transition between two topologically different Fermi liquids with a peak (dip) in the Fermi level for D < Dc (D > Dc). Extending this theory to general multi-orbital problems with finite magnetic field, we reinterpret in a unified and consistent fashion several experimental studies of iron phthalocyanine molecules on Au(111) that were previously described in disconnected and conflicting ways. The differential conductance shows a zero-bias dip that widens when the molecule is lifted from the surface (reducing the Kondo couplings) and is transformed continuously into a peak under an applied magnetic field. We reproduce all features and propose an experiment to induce the topological transition., Comment: 11 pages, 7 figures + supplementary materials

Using the numerical renormalization group (NRG) method we study a magnetic impurity coupled to a quantum wire with Rashba and Dresselhaus spin-orbit coupling (SOC) in an external magnetic field. We consider the low-filling regime with the Fermi energy close to the bottom of the band and report the results for local static and dynamic properties in the Kondo regime. In the absence of the field, local impurity properties remain isotropic in spin space despite the SOC-induced magnetic anisotropy of the conduction band. In the presence of the field, clear fingerprints of anisotropy are revealed through the strong field-direction dependence of the impurity spin polarization and spectra, in particular of the Kondo peak height. The detailed behavior depends on the relative magnitudes of the impurity and band $g$-factors. For the case of impurity $g$-factor somewhat lower than the band $g$-factor, the maximal Kondo peak suppression is found for field oriented along the effective SOC field axis, while for a field perpendicular to this direction we observe a compensation effect (``revival of the Kondo peak''): the SOC counteracts the Kondo peak splitting effects of the local Zeeman field. We demonstrate that the SOC-induced anisotropy, measurable by tunneling spectroscopy techniques, can help to determine the ratio of Rashba and Dresselhaus SOC strengths in the wire., Comment: 7 pages, 9 figures

High-temperature bad-metal transport has been recently studied both theoretically and in experiments as one of the key signatures of strong electronic correlations. Here we use the dynamical mean field theory (DMFT) and its cluster extensions, as well as the finite-temperature Lanczos method (FTLM) to explore the influence of lattice frustration on the thermodynamic and transport properties of the Hubbard model at high temperatures. We consider the triangular and the square lattice at half-filling and at 15\% hole-doping. We find that for $T \gtrsim 1.5t$ the self-energy becomes practically local, while the finite-size effects become small at lattice-size $4 \times 4$ for both lattice types and doping levels. The vertex corrections to optical conductivity, which are significant on the square lattice even at high temperatures, contribute less on the triangular lattice. We find approximately linear temperature dependence of dc resistivity in doped Mott insulator for both types of lattices., Comment: 11 pages

Recent studies of mutually interacting magnetic atoms coupled to a superconductor have gained enormous interest due to the potential realization of topological superconductivity. The Kondo exchange coupling J_K of such atoms with the electrons in the superconductor has a pair-breaking effect which produces so-called Yu-Shiba-Rusinov (YSR) states within the superconducting energy gap, whose energetic positions are intimately connected with the requirements for topological superconductivity. Here, using the tip of a scanning tunneling microscope, we artificially craft a multi-impurity Kondo system coupled to a superconducting host consisting of an Fe adatom interacting with an assembly of interstitial Fe atoms on an oxygen-reconstructed Ta(100) surface and we experimentally investigate the signatures of Kondo screening and the YSR states. With the help of numerical renormalization group (NRG) calculations, we show that the observed behavior can be qualitatively reproduced by a two-impurity Kondo system whose inter-impurity antiferromagnetic interaction J is adjusted by the number of interstitial Fe atoms in the assembly. When driving the system from the regime of two decoupled Kondo singlets (small J) to that of an antiferromagnetic dimer (large J), the YSR state shows a characteristic cross-over in its energetic position and particle-hole asymmetry., Comment: 34 pages, 4 figures, 6 supplementary figures

The Kondo effect, an eminent manifestation of many-body physics in condensed matter, is traditionally explained as exchange scattering of conduction electrons on a spinful impurity in a metal. The resulting screening of the impurity's local moment by the electron Fermi sea is characterized by a Kondo temperature $T_K$, below which the system enters a non-perturbative strongly-coupled regime. In recent years, this effect has found its realizations beyond the bulk-metal paradigm in many other itinerant-electron systems, such as quantum dots in semiconductor heterostructures and in nanomaterials, quantum point contacts, and graphene. Here we report on the first experimental observation of the Kondo screening by chargeless quasiparticles. This occurs in a charge-insulating quantum spin liquid, where spinon excitations forming a Fermi surface take the role of conduction electrons. The observed impurity behaviour therefore bears a strong resemblance to the conventional case in a metal. The discovered spinon-based Kondo effect provides a prominent platform for characterising and possibly manipulating enigmatic host spin liquids., Comment: accepted for publication in Nature Physics

Quantum dots are gate-defined within InSb nanowires, in proximity to NbTiN superconducting contacts. As the coupling between the dot and the superconductor is increased, the odd-parity occupations become non-discernible (erased) both above and below the induced superconducting gap. Above the gap, conductance in the odd Coulomb valleys increases until the valleys are lifted. Below the gap, Andreev bound states undergo quantum phase transitions to singlet ground states at odd occupancy. We observe that the apparent erasure of odd-parity regimes coincides at low-bias and at high-bias. This observation is reproduced in numerical renormalization group simulations, and is explained qualitatively by a competition between Kondo temperature and the induced superconducting gap. In the erased odd-parity regime, the quantum dot exhibits transport features similar to a finite-size Majorana nanowire, drawing parallels between even-odd dot occupations and even-odd one-dimensional subband occupations.

Using double quantum dots as the weak link of a Josephson junction, we realize the superconducting analog of the celebrated two-impurity Kondo model. The device shows a cusped current-voltage characteristic, which can be modelled by an overdamped circuit relating the observed cusp current to the Josephson critical current. The gate dependence of the cusp current and of the subgap spectra are used as complementary ground-state indicators to demonstrate gate-tuned changes of the ground state from an inter-dot singlet to independently screened Yu-Shiba-Rusinov (YSR) singlets. In contrast to the two-impurity Kondo effect in normal-state systems, the crossover between these two singlets is heralded by quantum phase boundaries to nearby doublet YSR phases in which only a single spin is screened., Comment: 16 pages, 17 figures

We demonstrate the Josephson effect in a serial double quantum dot defined in a nanowire with epitaxial superconducting leads. The supercurrent stability diagram adopts a honeycomb pattern with electron-hole and left-right reflection symmetry. We observe sharp discontinuities in the magnitude of the critical current, $I_c$, as a function of dot occupation, related to doublet to singlet ground state transitions. Detuning of the energy levels offers a tuning knob for $I_c$, which attains a maximum at zero detuning. The consistency between experiment and theory indicates that our device is a faithful realization of the two-impurity Anderson model., Comment: 6 pages, 5 figures, Supplemental Material available as ancillary file

We study the particle-hole asymmetry of the scattering rate in strongly correlated electron systems by examining the cubic $\omega^3$ and $\omega T^2$ terms in the imaginary part of the self-energy of the Anderson impurity model. We show that the sign is opposite in the weak-coupling and strong-coupling limits, explaining the differences found in theoretical approaches taking the respective limits as the starting points. The sign change in fact precisely delineates the cross-over between the weak and strong correlation regimes of the model. For weak interaction $U$ the sign reversal occurs for small values of the doping $\delta=1-n$, while for interaction of order $U \approx 2 \Gamma$, $\Gamma$ being the hybridization strength, the cross-over curve rapidly shifts to the large-doping range. This curve based on the impurity dynamics is genuinely different from other cross-over curves defined through impurity thermodynamic and static properties., Comment: 4 pages, 5 figures

We study the superconducting proximity effect in an InAs nanowire contacted by Ta-based superconducting electrodes. Using local bottom gates, we control the potential landscape along the nanowire, tuning its conductance to a quasi-ballistic regime. At high magnetic field ($B$), we observe approximately quantized conductance plateaus associated with the first two spin-polarized one-dimensional modes. For $B < 1$ T, the onset of superconductivity occurs in concomitance with the development of sizeable charge localization leading to a 0.7-type conductance anomaly. In this regime, the proximity supercurrent exhibits an unusual, non-monotonic $B$ dependence. We interpret this finding in terms of a competition between the Kondo effect, dominating near $B=0$, and the Zeeman effect, enforcing spin polarization and the emergence of a $\pi$ phase shift in the Josephson relation at higher $B$.

A magnetic impurity coupled to a superconductor gives rise to a Yu-Shiba-Rusinov (YSR) state inside the superconducting energy gap. With increasing exchange coupling the excitation energy of this state eventually crosses zero and the system switches to a YSR groundstate with bound quasiparticles screening the impurity spin by $\hbar/2$. Here we explore InAs nanowire double quantum dots tunnel coupled to a superconductor and demonstrate YSR screening of spin-1/2 and spin-1 states. Gating the double dot through 9 different charge states, we show that the honeycomb pattern of zero-bias conductance peaks, archetypal of double dots coupled to normal leads, is replaced by lines of zero-energy YSR states. These enclose regions of YSR-screened dot spins displaying distinctive spectral features, and their characteristic shape and topology change markedly with tunnel coupling strengths. We find excellent agreement with a simple zero-bandwidth approximation, and with numerical renormalization group calculations for the two-orbital Anderson model., Comment: 6 pages, 4 figures. For Supplementary Information, see http://www.kaspergr.dk/YSRDQD/SupplementaryInformation.pdf

We present an extensive study of the two-impurity Kondo problem for spin-1 adatoms on square lattice using an exact canonical transformation to map the problem onto an effective one-dimensional system that can be numerically solved using the density matrix renormalization group method. We provide a simple intuitive picture and identify the different regimes, depending on the distance between the two impurities, Kondo coupling $J_K$, longitudinal anisotropy $D$, and transverse anisotropy $E$. In the isotropic case, two impurities on opposite(same) sublattices have a singlet(triplet) ground state. However, the energy difference between the triplet ground state and the singlet excited state is very small and we expect an effectively four-fold degenerate ground state, i.e., two decoupled impurities. For large enough $J_K$ the impurities are practically uncorrelated forming two independent underscreened states with the conduction electrons, a clear non-perturbative effect. When the impurities are entangled in an RKKY-like state, Kondo correlations persists and the two effects coexist: the impurities are underscreened, and the dangling spin-$1/2$ degrees of freedom are responsible for the inter-impurity entanglement. We analyze the effects of magnetic anisotropy in the development of quasi-classical correlations., Comment: 13 pages, 19 figures

The ground state of the quantum kagome antiferromagnet Zn-brochantite, ZnCu$_3$(OH)$_6$SO$_4$, which is one of only a few known spin-liquid (SL) realizations in two or three dimensions, has been described as a gapless SL with a spinon Fermi surface. Employing nuclear magnetic resonance in a broad magnetic-field range down to millikelvin temperatures, we show that in applied magnetic fields this enigmatic state is intrinsically unstable against a SL with a full or a partial gap. A similar instability of the gapless Fermi-surface SL was previously encountered in an organic triangular-lattice antiferromagnet, suggesting a common destabilization mechanism that most likely arises from spinon pairing. A salient property of this instability is that an infinitesimal field suffices to induce it, as predicted theoretically for some other types of gapless SL's., Comment: minor corrections

The (111) surface of noble metals is usually treated as an isolated two dimensional (2D) triangular lattice completely decoupled from the bulk. However, unlike topological insulators, other bulk bands 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 non-perturbative problem in the thermodynamic limit with machine precision accuracy. We find that there is a non-trivial 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 is enhanced by the contributions from the bulk states.

We investigate the electrical conductance and thermopower of a quantum dot tunnel coupled to external leads described by an extension of the Anderson impurity model which takes into account the assisted hopping processes, i.e., the occupancy-dependence of the tunneling amplitudes. We provide analytical understanding based on scaling arguments and the Schrieffer-Wolff transformation, corroborated by detailed numerical calculations using the numerical renormalization group (NRG) method. The assisted hopping modifies the coupling to the two-particle state, which shifts the Kondo exchange coupling constant and exponentially reduces or enhances the Kondo temperature, breaks the particle-hole symmetry, and strongly affects the thermopower. We discuss the gate-voltage and temperature dependence of the transport properties in various regimes. For a particular value of the assisted hopping parameter we find peculiar discontinuous behaviour in the mixed-valence regime. Near this value, we find very high Seebeck coefficient. We show that, quite generally, the thermopower is a highly sensitive probe of assisted hopping and Kondo correlations.

We consider a doped Mott insulator in the large dimensionality limit within both the recently developed Extremely Correlated Fermi Liquid (ECFL) theory and the Dynamical Mean-Field Theory (DMFT). We show that the general structure of the ECFL sheds light on the rich frequency-dependence of the DMFT self-energy. Using the leading Fermi-liquid form of the two key auxiliary functions introduced in the ECFL theory, we obtain an analytical ansatz which provides a good quantitative description of the DMFT self-energy down to hole doping level 0.2. In particular, the deviation from Fermi-liquid behavior and the corresponding particle-hole asymmetry developing at a low energy scale are well reproduced by this ansatz. The DMFT being exact at large dimensionality, our study also provides a benchmark of the ECFL in this limit. We find that the main features of the self-energy and spectral line-shape are well reproduced by the ECFL calculations in the O(\lambda^2) `minimal scheme', for not too low doping level >0.3. The DMFT calculations reported here are performed using a state-of-the-art numerical renormalization-group impurity solver, which yields accurate results down to an unprecedentedly small doping level 0.001., Comment: 21 pages, 18 figures

We consider a triple quantum dot system in a triangular geometry with one of the dots connected to metallic leads. Using Wilson's numerical renormalization group method, we investigate quantum entanglement and its relation to the thermodynamic and transport properties, in the regime where each of the dots is singly occupied on average, but with non-negligible charge fluctuations. It is shown that even in the regime of significant charge fluctuations the formation of the Kondo singlets induces switching between separable and perfectly entangled states. The quantum phase transition between unentangled and entangled states is analyzed quantitatively and the corresponding phase diagram is explained by exactly solvable spin model.

Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated TiB2, TiB and Ti2B structures. Starting with the possible symmetric hydrogen sites a random structure searching has been performed, in addition to locate all energetically stable adsorption sites. It is shown that for the three bulk compounds considered, the lowest binding energies are obtained for TiB2 (in the 0.3-1.8 eV range), the largest for Ti2B (in the 3.9-4.7 eV range), while for TiB they are intermediate (in the 2.8-3.5 eV range). Calculations performed on hydrogenated Ti2B result in two energetically stable sites for two different starting environments, suggesting a posible soft mode solution.

We study the zero-temperature properties of the Kondo lattice model within the dynamical mean-field theory. As impurity solver we use the numerical renormalization group. We present results for the paramagnetic case showing the anticipated heavy Fermion physics, including direct evidence for the appearance of a large Fermi surface for antiferromagnetic exchange interaction. Allowing for the formation of a Neel state, we observe at finite doping an antiferromagnetic metal below a critical exchange interaction, which shows a crossover from a local-moment antiferromagnet with a small Fermi surface for weak exchange coupling to a heavy-fermion antiferromagnet with a large Fermi surface for increasing exchange. Including lattice degrees of freedom via an additional Holstein term we observe a significant suppression of the Kondo effect, leading to strongly reduced lowenergy scale. For too large electron-phonon coupling we find a complete collaps of the heavy Fermi liquid and the formation of polarons., Comment: 11 pages, 7 figures

Charge density wave (CDW) ordering in the prototypical low-dimensional compound NbSe3 is reconsidered. We show that the widely accepted CDW model with two incommensurate modulations, q1 = (0,0.241,0) and q2 = (0.5,0.260,0.5), localized on type-III and type-I bi-capped trigonal prismatic (BCTP) columns, does not explain some details, revealed by various microscopic methods. The suggested alternative explanation is in a better accord with the entire experimental evidence, including low-temperature (LT) scanning tunneling microscopy (STM) results. It is based on the existence of modulated layered nano-domains formed below both CDW onset temperatures. According to this model, two of the three slightly different BCTP types of columns are modulated by the same wave vector, either q1 or q2, which can easily switch over in a domain as a whole. This approach explains the presence of the q2 modulation in the STM images recorded above the T2 CDW transition and the absence of the q2 satellites in the corresponding diffraction patterns. The long periodic modulation, detected by LT STM is attributed to a beating between the two CDWs, centered on adjacent columns of the same type. These pairs of columns, both either of type-III or type-I, modulated by the two alternative CDWs, represent the basic modulation units, ordered into nano-domains.

We investigate the competition between pair entanglement of two spin qubits in double quantum dots attached to leads with various topologies and the separate entanglement of each spin with nearby electrodes. Universal behavior of entanglement is demonstrated in dependence on the mutual interactions between the spin qubits, the coupling to their environment, temperature and magnetic field. As a consequence of quantum phase transition an abrupt switch between fully entangled and unentangled states takes place when the dots are coupled in parallel., Comment: 3 figures

The system of several (N) quantum dots coupled in parallel to the same single-mode conduction channel can be modelled as a single-channel N-impurity Anderson model. Using the generalized Schrieffer-Wolff transformation we show that near the particle-hole symmetric point, the effective Hamiltonian in the local moment regime is the N-impurity S=1/2 Kondo model. The conduction-band-mediated RKKY exchange interaction between the dots is ferromagnetic and at intermediate temperatures locks the moments into a maximal spin S=N/2 ground state. We provide an analytical estimate for the RKKY interaction. At low temperatures the spin is partially screened by the conduction electrons to N/2-1/2 due to the Kondo effect. By comparing accurate numerical renormalization group results for magnetic susceptibility of the N-impuriy Anderson model to the exact Bethe-Ansatz results of a S=N/2 SU(2) Kondo system we show, that at low-temperature the quantum dots can be described by the effective S=N/2 Kondo model. Moreover, the Kondo temperature is independent of the number of impurities N. We demonstrate the robustness of the spin N/2 ground state as well as of the associated S=N/2 Kondo effect by studying the stability of the system with respect to various experimentally relevant perturbations. We finally explore various quantum phase transitions driven by these perturbations., Comment: 20 pages, 16 figures

Low temperature zero-bias conductance through two side-coupled quantum dots is investigated using Wilson's numerical renormalization group technique. A low-temperature phase diagram is computed. Near the particle-hole symmetric point localized electrons form a spin-singlet associated with weak conductance. For weak inter-dot coupling we find enhanced conductance due to the two-stage Kondo effect when two electrons occupy quantum dots. When quantum dots are populated with a single electron, the system enters Kondo regime with enhanced conductance. Analytical expressions for the width of the Kondo regime and the Kondo temperature in this regime are given., Comment: to be published in the Proceedings of the NATO Advanced Research Workshop on "Electron Correlations in New Materials and Nanosystems" held in Yalta, Ukraine, 19 - 23 September 2005 (NATO Science Series II, Springer 2006)

Numerical analysis of the simplest odd-numbered system of coupled quantum dots reveals an interplay between magnetic ordering, charge fluctuations and the tendency of itinerant electrons in the leads to screen magnetic moments. The transition from local-moment to molecular-orbital behavior is visible in the evolution of correlation functions as the inter-dot coupling is increased. Resulting novel Kondo phases are presented in a phase diagram which can be sampled by measuring the zero-bias conductance. We discuss the origin of the even-odd effects by comparing with the double quantum dot., Comment: 4 pages, 4 figures

We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into account. The method is applied to study microscopic mechanisms of dephasing in a non-trivial model. We show that electron-electron interactions described by the Hubbard Hamiltonian lead to strong dephasing: the transmission probability at flux $\Phi=\pi$ is high even at small interaction strength. In addition to inelastic scattering, we identify two energy conserving mechanisms of dephasing: symmetry-changing and spin-flip scattering. The many-electron state on the ring determines which of these mechanisms will be at play: transmitted current can occur either in elastic or inelastic channels, with or without changing the spin of the scattering electron., Comment: 11 pages, 16 figures Submitted to Phys. Rev. B