arXiv subjects

Rok Zitko

Publications and source records attributed to Rok Zitko.

At least 55 records · Page 3Linked to original sources

arXiv2011

Quantum impurity on the surface of a topological insulator

It is shown that the Hamiltonian for a quantum magnetic impurity on the surface of a topological insulator can be mapped to the conventional pseudo-gap Anderson impurity model, albeit with the combinations of continuum states which hybridize with the impurity having more complex structure in the reciprocal and spin space. If the Fermi level is away from the Dirac point, the impurity is predicted to be fully screened at low enough temperatures, i.e., there are no residual degrees of freedom.

cond-mat.str-el↗

arXiv2010

Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface

We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute the impurity spectral function which is related to the differential conductance (dI/dV) spectra measured using a scanning tunneling microscope. To make contact with the known experimental results for iron atoms on the CuN/Cu(100) surface [Hirjibehedin et al., Science {\bf 317}, 1199 (2007)], we calculated the spectral functions in the presence of an external magnetic field of varying strength applied along all three spatial directions. It is possible to establish an upper bound on the coupling constant J: in the range of the magnetic fields for which the experimental results are currently known (up to 7T), the low-energy features in the calculated spectra agree well with the measured dI/dV spectra if the exchange coupling constant J is at most half as large as that for cobalt atoms on the same surface. We show that for even higher magnetic field (between 8 and 9T) applied along the ``hollow direction'', the impurity energy states cross, giving rise to a Kondo effect which takes the form of a zero-bias resonance. The paper introduces an approach for calculating the expectation values of global spin operators and all components of the impurity magnetic susceptibility tensor in numerical renormalization group (NRG) calculations with no spin symmetry. An appendix contains a density-functional-theory (DFT) study of the Cu and Fe adsorbates on CuN/Cu(100) surface: we compare magnetic moments, as well as orbital energies, occupancies, centers, and spreads by calculating the maximally localized Wannier orbitals of the adsorbates.

cond-mat.mes-hall↗

arXiv2010

Fano-Kondo effect in side-coupled double quantum dots at finite temperatures and the importance of the two-stage Kondo screening

We study the zero-bias conductance through the system of two quantum dots, one of which is embedded directly between the source and drain electrodes, while the second dot is side-coupled to the first one through a tunneling junction. Modeling the system using the two-impurity Anderson model, we compute the temperature-dependence of the conductance in various parameter regimes using the numerical renormalization group. We consider the non-interacting case, where we study the extent of the departure from the conventional Fano resonance line shape at finite temperatures, and the case where the embedded and/or the side-coupled quantum dot is interacting, where we study the consequences of the coexistence of the Kondo and Fano effects. If the side-coupled dot is very weakly interacting, the occupancy changes by two when the on-site energy crosses the Fermi level and a Fano-resonance-like shape is observed. If the interaction on the side-coupled dot is sizeable, the occupancy changes only by one and a very different line-shape results, which is strongly and characteristically temperature dependent. These results suggest an intriguing alternative interpretation of the recent experimental results study of the transport properties of the side-coupled double quantum dot [Sasaki et al., Phys. Rev. Lett. 103, 266806 (2009)]: the observed Fano-like conductance anti-resonance may, in fact, result from the two-stage Kondo effect in the regime where the experimental temperature is between the higher and the lower Kondo temperature.

cond-mat.mes-hall↗

arXiv2010

Josephson current in strongly correlated double quantum dots

We study the transport properties of a serial double quantum dot (DQD) coupled to two superconducting leads, focusing on the Josephson current through the DQD and the associated 0-$π$ transitions which result from the subtle interplay between the superconductivity, the Kondo physics, and the inter-dot superexchange interaction. We examine the competition between the superconductivity and the Kondo physics by tuning the relative strength $Δ/T_K$ of the superconducting gap $Δ$ and the Kondo temperature $T_K$, for different strengths of the superexchange coupling determined by the interdot tunneling $t$ relative to the dot level broadening $Γ$. We find strong renormalization of $t$, a significant role of the superexchange coupling $J$, and a rich phase diagram of the 0 and $π$-junction regimes. In particular, when both the superconductivity and the exchange interaction are in close competion with the Kondo physics ($Δ\sim J\sim T_K$), there appears an island of $π'$-phase at large values of the superconducting phase difference.

cond-mat.mes-hall↗

arXiv2009

Kondo screening in high-spin side-coupled two-impurity clusters

We study the system of two magnetic impurities described by a two-impurity Kondo model where only the first impurity couples directly to the conduction band, while the second impurity interacts with the first through Heisenberg exchange coupling in a "side-coupled" configuration. We consider various choices of the impurity spins (S_1 S_2) and we contrast the regimes where the inter-impurity exchange coupling J is either lower or higher than the Kondo temperature T_K^(0) of the first impurity in the absence of the second. This model is a high-spin generalization of the two-impurity model for side-coupled double quantum dots which corresponds to the simplest S_1=S_2=1/2 case, where the moments are Kondo screened successively in two stages for J = S_1. For S_1 >= 1, the second Kondo temperature T_K^(2) is not exponentially reduced, as for S_1 = 1/2, but is approximately a power-law function of the coupling J. Furthermore, for S_1 >=1 1 all three scales (T_K^(0), J, T_K^(2)) explicitly appear in the temperature-dependence of the thermodynamic properties. For S_1 > S_2, there is no second stage of screening for J T_K^(0) the Kondo screening of the effective spin S_1-S_2 is found.

cond-mat.str-el↗

arXiv2009

The Two-impurity Anderson Model Revisited: Competition between Kondo Effect and Reservoir-mediated Superexchange in Double Quantum Dots

We study a series-coupled double quantum dot in the Kondo regime modeled by the two-impurity Anderson model and find a new conduction-band mediated superexchange interaction that competes with Kondo physics in the strong Coulomb interaction limit. Our numerical renormalization group results, complemented with the higher-order Rayleigh-Schrödinger perturbation theory, show that the novel exchange mechanism leads to clear experimental consequences that can be checked in transport measurements through double quantum dots.

cond-mat.mes-hall↗

arXiv2009

Superconductivity in the Kondo lattice model

We study the Kondo lattice model with additional attractive interaction between the conduction electrons within the dynamical mean-field theory using the numerical renormalization group to solve the effective quantum impurity problem. In addition to normal-state and magnetic phases we also allow for the occurrence of a superconducting phase. In the normal phase we observe a very sensitive dependence of the low-energy scale on the conduction-electron interaction. We discuss the dependence of the superconducting transition on the interplay between attractive interaction and Kondo exchange.

cond-mat.str-el↗

arXiv2009

Van Hove singularities in the paramagnetic phase of the Hubbard model: a DMFT study

Using the dynamical mean-field theory (DMFT) we study the paramagnetic phase of the Hubbard model with the density of states (DOS) corresponding to the three-dimensional cubic lattice and the two-dimensional square lattice, as well as a DOS with inverse square root singularity. We show that the electron correlations rapidly smooth out the square-root van Hove singularities (kinks) in the spectral function for the 3D lattice and that the Mott metal-insulator transition (MIT) as well as the magnetic-field-induced MIT differ only little from the well-known results for the Bethe lattice. The consequences of the logarithmic singularity in the DOS for the 2D lattice are more dramatic. At half filling, the divergence pinned at the Fermi level is not washed out, only its integrated weight decreases as the interaction is increased. While the Mott transition is still of the usual kind, the magnetic-field-induced MIT falls into a different universality class as there is no field-induced localization of quasiparticles. In the case of a power-law singularity in the DOS at the Fermi level, the power-law singularity persists in the presence of interaction, albeit with a different exponent, and the effective impurity model in the DMFT turns out to be a pseudo-gap Anderson impurity model with a hybridization function which vanishes at the Fermi level. The system is then a generalized Fermi liquid. At finite doping, regular Fermi liquid behavior is recovered.

cond-mat.str-el↗

arXiv2009

NRG calculations of the ground-state energy: application to the correlation effects in the adsorption of magnetic impurities on metal surfaces

The ground-state energy of a quantum impurity model can be calculated using the numerical renormalization group with a modified discretization scheme, with sufficient accuracy to reliably extract physical information about the system. The approach is applied to study binding of magnetic adsorbates modeled by the Anderson-Newns model for chemisorption on metal surfaces. The correlation energy is largest in the valence-fluctuation regime; in the strong-coupling (Kondo) regime the Kondo-singlet formation energy is found to be only a minor contribution. As an application of the method to more difficult surface-science problems, we study the binding energy of a magnetic atom adsorbed near a step edge on a surface with a strongly modulated surface-state electron density. The zero-temperature magnetic susceptibility is determined from the field dependence of the binding energy, thereby providing an independent result for the Kondo temperature TK, which agrees very well with the TK extracted from a thermodynamic calculation.

cond-mat.mes-hall↗

arXiv2009

Convergence acceleration and stabilization for dynamical-mean-field-theory calculations

The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are used as the input to the impurity solver. It is shown that the techniques and the past experience with the mixing of input charge densities in the density-functional-theory (DFT) calculations are also effective in DMFT. As an example, the increase of the computational requirements near the Mott metal-insulator transition in the Hubbard model due to critical slowing down can be strongly reduced by using the modified Broyden's method to numerically solve the non-linear self-consistency equation. Speed-up factors as high as 3 were observed in practical calculations even for this relatively well behaved problem. Furthermore, the convergence can be achieved in difficult cases where simple linear mixing is either not effective or even leads to divergence. Unstable and metastable solutions can also be obtained. We also determine the linear response of the system with respect to the variations of the hybridization function, which is related to the propagation of the information between the different energy scales during the iteration.

cond-mat.str-el↗

arXiv2009

Adaptive logarithmic discretization for numerical renormalization group methods

The problem of the logarithmic discretization of an arbitrary positive function (such as the density of states) is studied in general terms. Logarithmic discretization has arbitrary high resolution around some chosen point (such as Fermi level) and it finds application, for example, in the numerical renormalization group (NRG) approach to quantum impurity problems (Kondo model), where the continuum of the conduction band states needs to be reduced to a finite number of levels with good sampling near the Fermi level. The discretization schemes under discussion are required to reproduce the original function after averaging over different interleaved discretization meshes, thus systematic deviations which appear in the conventional logarithmic discretization are eliminated. An improved scheme is proposed in which the discretization-mesh points themselves are determined in an adaptive way; they are denser in the regions where the function has higher values. Such schemes help in reducing the residual numeric artefacts in NRG calculations in situations where the density of states approaches zero over extended intervals. A reference implementation of the solver for the differential equations which determine the full set of discretization coefficients is also described.

cond-mat.str-el↗

arXiv2009

Splitting of the Kondo resonance in anisotropic magnetic impurities on surfaces

Using the numerical renormalization group method, we study the splitting of the Kondo resonance by a magnetic field applied in different directions in the Kondo model for anisotropic magnetic impurities. Several types of magnetic anisotropy are considered: the XXZ exchange coupling anisotropy J_perp J_z, the longitudinal magnetic anisotropy DS_z^2, and the transverse magnetic anisotropy E(S_x^2-S_y^2). In the spin-1/2 model with the XXZ exchange coupling anisotropy we find very small direction dependence in the magnitude of the splitting. In the spin-3/2 model with the easy-plane (D>0) anisotropy, we observe very unequal magnitudes with further differences between x and y directions in the presence of an additional transverse anisotropy. A simple and rather intuitive interpretation is that the splitting is larger in magnetically soft directions. The magnitude of the splitting is directly related to the energy differences between spin states and it is only weakly modified by some multiplicative factor due to Kondo screening. The results for the S=3/2 model are in good agreement with recent scanning tunneling spectroscopy studies of Co impurities adsorbed on CuN islands on Cu(100) surfaces [A. F. Otte et al., Nature Physics 4, 847 (2008)]

cond-mat.str-el↗

arXiv2008

Anomaly in the heat capacity of Kondo superconductors

Using numerical renormalization group we study thermodynamic properties of a magnetic impurity described by the Anderson impurity model in a superconducting host material described by the BCS Hamiltonian. When the Kondo temperature in the normal state, T_K, is comparable to the critical temperature of the superconducting transition, T_c, the magnetic doublet state may become degenerate with the Kondo singlet state, leading to a ln3 peak in the temperature dependence of the impurity contribution to the entropy. This entropy increase translates into an anomalous feature in the heat capacity which might have already been experimentally observed.

cond-mat.supr-con↗

arXiv2008

Energy resolution and discretization artefacts in the numerical renormalization group

We study the limits of the energy resolution that can be achieved in the calculations of spectral functions of quantum impurity models using the numerical renormalization group (NRG) technique with interleaving (z-averaging). We show that overbroadening errors can be largely eliminated, that higher-moment spectral sum rules are satisfied to a good accuracy, and that positions, heights and widths of spectral features are well reproduced; the NRG approximates very well the spectral-weight distribution. We find, however, that the discretization of the conduction-band continuum nevertheless introduces artefacts. We present a new discretization scheme which removes the band-edge discretization artefacts of the conventional approach and significantly improves the convergence to the continuum (Lambda -> 1) limit. Sample calculations of spectral functions with high energy resolution are presented. We follow in detail the emergence of the Kondo resonance in the Anderson impurity model as the electron-electron repulsion is increased, and the emergence of the phononic side peaks and the transition from the spin Kondo effect to the charge Kondo effect in the Anderson-Holstein impurity model as the electron-phonon coupling is increased. We also compute the spectral function of the Hubbard model within the dynamical mean-field theory (DMFT), confirming the presence of fine structure in the Hubbard bands.

cond-mat.str-el↗

arXiv2008

Properties of anisotropic magnetic impurities on surfaces

Using numerical renormalization group techniques, we study static and dynamic properties of a family of single-channel Kondo impurity models with axial magnetic anisotropy $DS_z^2$ terms; such models are appropriate to describe magnetic impurity atoms adsorbed on non-magnetic surfaces, which may exhibit surface Kondo effect. We show that for positive anisotropy $D$ and for any spin $S$, the systems behave at low temperatures as regular Fermi liquids with fully compensated impurity spin. The approach to the stable fixed point depends on the value of the spin $S$ and on the ratio $D/T_K^{(0)}$, where $T_K^{(0)}$ is the Kondo temperature in the absence of the anisotropy. For S=1, the screening occurs in two stages if $D T_K^{(0)}$. For negative anisotropy $D$, the system is a non-Fermi liquid with residual anisotropic exchange interaction. However, the presence of transverse magnetic anisotropy $E(S_x^2-S_y^2)$ restores Fermi-liquid behavior in real systems.

cond-mat.str-el↗

arXiv2007

Quantum phase transitions in the systems of parallel quantum dots

We study the low-temperature transport properties of the systems of parallel quantum dots described by the N-impurity Anderson model. We calculate the quasiparticle scattering phase shifts, spectral functions and correlations as a function of the gate voltage for N up to 5. For any N, the conductance at the particle-hole symmetric point is unitary. For N >= 2, a transition from ferromagnetic to antiferromagnetic impurity spin correlations occurs at some gate voltage. For N >= 3, there is an additional transition due to an abrupt change in average impurity occupancy. For odd N, the conductance is discontinuous through both quantum phase transitions, while for even N only the magnetic transition affects the conductance. Similar effects should be experimentally observable in the systems of quantum dots with ferromagnetic conduction-band-mediated inter-dot exchange interactions.

cond-mat.mes-hall↗

arXiv2007

Vibrational effects on low-temperature properties of molecular conductors

We calculate characteristic correlation functions for the Anderson model with additional phonon-assisted coupling to the odd conduction channel. This model describes, for example, the behavior of a molecule embedded between two electrodes in linear transport experiments where the position of the molecule with respect to the leads affects the tunneling amplitudes. We use variational projection-operator method and numerical renormalization group (NRG) method. The spin is Kondo screened either by even or odd conduction channel depending on the gate voltage and electron-phonon coupling. However, in all regimes the gate-voltage dependence of the zero temperature conductance is found to be qualitatively the same as in the model with no coupling to the vibrational mode.

cond-mat.mes-hall↗

arXiv2006

Spin-charge separation and simultaneous spin and charge Kondo effect

We study the spin-charge separation in a Kondo-like model for an impurity with a spin and a charge (isospin) degree of freedom coupled to a single conduction channel (the ``spin-charge'' Kondo model). We show that the spin and charge Kondo effects can occur simultaneously at any coupling strength. In the continuum (wide-band or weak coupling) limit, the Kondo screening in each sector is independent, while at finite bandwidth and strong coupling the lattice effects lead to a renormalization of the effective Kondo exchange constants; nevertheless, universal spin and charge Kondo effects still occur. We find similar behavior in the two-impurity Anderson model with positive and negative electron-electron interaction and in the two-impurity Anderson-Holstein model with a single phonon mode. We comment on the applicability of such models to describe the conductance of deformable molecules with a local magnetic moment.

cond-mat.str-el↗