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Two-band Chern insulators are topologically classified by the Chern number, $c$, which is given by the integral of the Berry curvature of the occupied band over the Brillouin torus. The curvature itself comes from the imaginary part of a more basic object, the quantum geometric tensor, $Q$. On the other hand, the integral over the Brillouin torus of the real part of $Q$ gives rise to another magnitude, the quantum volume, $v_{g}$, that like $c$, jumps when the system undergoes a topological phase transition and satisfies the inequality $v_{g}\ge 2\vert c \vert$. The information contained in $v_g$ about the topology of the system has been investigated recently. In this paper we present new results regarding the underlying geometric structure of two-dimensional two-band topological insulators. Since a generic model describing the system can be characterized by a map, the classifying map, from the Brillouin torus to the two-sphere, we study its properties at the geometric level. We present a procedure for splitting the Brillouin torus into different sectors in such a way that the classifying map when restricted to each of them is a local diffeomorphism. By doing so, in the topological phases we are able to isolate a region contained in the Brillouin torus whose volume is the minimal one, $v_{min}=2\vert c \vert$ and the integral of the Berry curvature on it is $c$. For cases in which $v_{g}> 2\vert c \vert$, the regions contributing to the excess of volume, $v_{ex}=v_{g}-2\vert c \vert$, are found and characterized. In addition, the present work makes contact with, and clarifies, some interpretations of the quantum volume in terms of the Euler characteristic number that were done in the recent literature. We illustrate our findings with a careful analysis of some selected models for Chern insulators corresponding to tight-binding Hamiltonians., Comment: Revised version, improved presentation and clarified results. To appear in Phys. Rev. B

We study a system composed of two quantum dots connected in series between two leads at different temperatures, in the limit of large intratomic repulsion. Using the non-crossing approximation, we calculate the spectral densities at both dots $\rho_i(\omega)$, the thermal and thermoelectric responses, thermopower and figure of merit in different regimes. The interatomic repulsionleads to finite heat transport even if the hopping between the dots $t=0$. The thermopower can be very large compared to single-dot systems in several regimes. The changes in sign of the thermoelectric current can be understood from the position and magnitude of the Kondo and charge-transfer peaks in $\rho_i(\omega)$. The figure of merit can reach values near 0.7. The violation of the Wiedemann-Franz law is much more significant than in previously studied nanoscopic systems. An analysis of the widths of $\rho_i(\omega)$ indicates that the dots are at effective temperatures $T_i$ intermediate between those of the two leads, which tend to be the same for large $T$.

We revisit the theory of the Kondo effect observed by a scanning-tunneling microscope (STM) for transition-metal atoms (TMAs) on noble-metal surfaces, including $d$ and $s$ orbitals of the TMA, surface and bulk conduction states of the metal, and their hoppingto the tip of the STM. Fitting the experimentally observed STM differential conductance for Co on Cu(111) including both, the Kondo feature near the Fermi energy and the resonance below the surface band, we conclude that the STM senses mainly the Co $s$ orbital and that the Kondo antiresonance is due to interference between states with electrons in the $s$ orbital and a localized $d$ orbital mediated by the conduction states., Comment: 6 pages, 5 figures, clarifications about the resonance below the surface band added

We study the role of the onset of Shockley states, $D_s$, belonging to (111) surfaces of Cu, Ag and Au in the Kondo effect when a magnetic impurity is deposited on them. When $D_s$ approaches to the Fermi level, $E_F$, thing that can be done by compressing (stretching) the metallic sample, we found that most of the thermodynamic and dynamic properties of the impurity are affected in a non trivial way. We model the system by a generic Anderson impurity model and solve it by using the numerical renormalization group, NRG, technique. In particular, the impurity contribution to magnetic susceptibility and entropy as a function of temperature exhibit negative values and goes to zero slowly in a logarithmic shape. Furthermore, we found a suppression of the spectral density weight at the Fermi level when $D_s\sim E_F$ even in the Kondo regime. As a consequence, the conductance through the impurity is strongly reduced by near $25\%$ of the unitary value $2e^2/h$. Finally, we analyze these features in realistic systems like Co on Ag(111) reported in the literature., Comment: accepted in Phys. Rev. B, 11 pages, 13 figures

We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime, the conductance of the junction can be changed by several orders of magnitude by tuning the levels of the molecule, or displacing a contact between two atoms, from nearly perfect destructive interference to values of the order of 2e 2 /h expected in Kondo systems. We also show that this large conductance change is robust for reasonable temperatures and voltages for symmetric and asymmetric tunnel couplings between the source-drain electrodes and the molecular orbitals. This is relevant for the development of quantum interference effect transistors based on molecular junctions., Comment: 11 pages, 7 figures

We study the low-temperature properties of the generalized Anderson impurity model in which two localized configurations, one with two doublets and the other with a triplet, are mixed by two degenerate conduction channels. By using the numerical renormalization group and the non-crossing approximation, we analyze the impurity entropy, its spectral density, and the equilibrium conductance for several values of the model parameters. Marked differences with respect to the conventional one-channel spin $s=1/2$ Anderson model, that can be traced as hallmarks of an impurity spin $S=1$, are found in the Kondo temperature, the width and position of the charge transfer peak, as well as the temperature dependence of the equilibrium conductance. Furthermore, we analyze the rich effects of a single-ion magnetic anisotropy $D$ on the Kondo behavior. In particular, as shown before, for large enough positive $D$ the system behaves as a "non-Landau" Fermi liquid that cannot be adiabatically connected to a non-interacting system turning off the interactions. For negative $D$ the Kondo effect is strongly suppressed. The model studied is suitable for a comprehensive analysis for recent investigations of a single Ni impurity embedded into an Au chain., Comment: 15 pages, 14 figures

The zero-bias anomaly at low temperatures, originated by the Kondo effect when an electric current flows through a system formed by a spin-$1/2$ quantum dot and two metallic contacts is theoretically investigated. In particular, we compare the width of this anomaly $2T_{\rm NE}$ with that of the Kondo resonance in the spectral density of states $2T_{K}^{\rho}$, obtained from a Fano fit of the corresponding curves and also with the Kondo temperature, $T_K^G$, defined from the temperature evolution of the equilibrium conductance $G(T)$. In contrast to $T_K^G$ and $2T_{K}^{\rho}$, we found that the scale $2T_{\rm NE}$ strongly depends on the asymmetry between the couplings of the quantum dot to the leads while the total hybridization is kept constant. While the three scales are of the same order of magnitude, $2T_{\rm NE}$ and $T_{K}^{\rho}$ agree only in the case of large asymmetry between the different tunneling couplings of the contacts and the quantum dot. On the other hand, for similar couplings, $T_{\rm NE}$ becomes larger than $T_{K}^{\rho}$, reaching the maximum deviation, of the order of $30\%$, for identical couplings. The fact that an additional parameter to $T_{\rm NE}$ is needed to characterize the Kondo effect, weakenig the universality properties, points that some caution should be taken in the usual identification in experiments of the low temperature width of the zero-bias anomaly with the Kondo scale. Furthermore, our results indicate that the ratios $T_{\rm NE}/T_K^G$ and $T_{K}^{\rho}/T_K^G$ depend on the range used for the fitting., Comment: 11 pages and 10 figures

We study the thermoelectric response of a device containing a pair of helical edge states contacted at the same temperature $T$ and chemical potential $\mu$ and connected to an external reservoir, with different chemical potential and temperature, through a side quantum dot. Different operational modes can be induced by applying a magnetic field $B$ and a gate voltage $V_g$ at the quantum dot. At finite $B$, the quantum dot acts simultaneously as a charge and a spin filter. Charge and spin currents are induced, not only through the quantum dot, but also along the edge states. We focus on linear response and analyze the regimes, which we identify as charge heat engines or refrigerator, spin heat engine and spin refrigerator., Comment: 11 pages, 9 figures

Using a combination of scanning tunneling spectroscopy and atomic lateral manipulation, we obtained a systematic variation of the Kondo temperature ($T_\mathrm K$) of Co atoms on Ag(111) as a function of the surface state contribution to the total density of states at the atom adsorption site ($\rho_s$). By sampling the $T_\mathrm K$ of a Co atom on positions where $\rho_s$ was spatially resolved beforehand, we obtain a nearly linear relationship between both magnitudes. We interpret the data on the basis of an Anderson model including orbital and spin degrees of freedom (SU(4)) in good agreement with the experimental findings. The fact that the onset of the surface band is near the Fermi level is crucial to lead to the observed linear behavior. In the light of this model, the quantitative analysis of the experimental data evidences that at least a quarter of the coupling of Co impurities with extended states takes place through the hybridization to surface states. This result is of fundamental relevance in the understanding of Kondo screening of magnetic impurities on noble metal surfaces, where bulk and surface electronic states coexist.

We study an impurity Anderson model to describe an iron phthalocyanine (FePc) molecule on Au(111), motivated by previous results of scanning tunneling spectroscopy (STS) and theoretical studies. The model hybridizes a spin doublet consisting in one hole at the $3d_{z^2}$ orbital of iron and two degenerate doublets corresponding to one hole either in the $3d_{xz}$ or in the $3d_{yz}$ orbital (called $\pi$ orbitals) with two degenerate Hund-rule triplets with one hole in the $3d_{z}$ orbital and another one in a $\pi$ orbital. We solve the model using a slave-boson mean-field approximation (SBMFA). For reasonable parameters we can describe very well the observed STS spectrum between sample bias -60 mV to 20 mV. For these parameters the Kondo stage takes place in two stages, with different energy scales $T_K^z > T_K^\pi$ corresponding to the Kondo temperatures related with the hopping of the $z^2$ and $\pi$ orbitals respectively. There is a strong interference between the different channels and the Kondo temperatures, particularly the lowest one is strongly reduced compared with the value in the absence of the competing channel.

We study a generalized Anderson model that mixes two localized configurations --one formed by two degenerate doublets and the other by a triplet with single-ion anisotropy $DS_z^2$-- by means of two degenerate conduction channels. The model has been derived for a single Ni impurity embedded into an O-doped Au chain. Using the numerical renormalization group, we find a topological quantum phase transition, at a finite value $D_c,$ between two regular Fermi liquid phases of high (low) conductance and topological number $2 I_L/\pi = 0$ (-1) for $D < D_c$ ($D > D_c$), where $I_L$ is the well-known Luttinger integral. At finite temperature the two phases are separated by a non-Fermi liquid phase with fractional impurity entropy $\frac{1}{2}{\rm ln}2$ and other properties which remind those of the two-channel Kondo model., Comment: 6 pages + Supplemental Material, 8 figures

We study the low temperature properties of the differential response of the current to a temperature gradient at finite voltage in a single level quantum dot including electron-electron interaction, non-symmetric couplings to the leads and non-linear effects. The calculated response is significantly enhanced in setups with large asymmetries between the tunnel couplings. In the investigated range of voltages and temperatures with corresponding energies up to several times the Kondo energy scale, the maximum response is enhanced nearly an order of magnitude with respect to symmetric coupling to the leads., Comment: 7 pages, 6 figures, accepted for publication in Phys. Rev. B

We calculate the width $2\Delta_{\text{CT}}$ and intensity of the charge-transfer peak (the one lying at the on-site energy $E_d$) in the impurity spectral density of states as a function of $E_d$ in the SU($N$) impurity Anderson model (IAM). We use the dynamical density-matrix renormalization group (DDMRG) and the noncrossing-approximation (NCA) for $N$=4, and a 1/$N$ variational approximation in the general case. In particular, while for $E_d \gg \Delta$, where $\Delta$ is the resonant level half-width, $\Delta_{\text{CT}}=\Delta$ as expected in the noninteracting case, for $-E_d \gg N \Delta$ one has $\Delta_{\text{CT}}=N\Delta$. In the $N$=2 case, some effects of the variation of $% \Delta_{\text{CT}}$ with $E_d$ were observed in the conductance through a quantum dot connected asymmetrically to conducting leads at finite bias [J. K\"onemann \textit{et al.}, Phys. Rev. B \textbf{73}, 033313 (2006)]. More dramatic effects are expected in similar experiments, that can be carried out in systems of two quantum dots, carbon nanotubes or other, realizing the SU(4) IAM.

We study the linear thermoelectric response of a quantum dot embedded in a constriction of a quantum Hall bar with fractional filling factors nu=1/m within Laughlin series. We calculate the figure of merit ZT for the maximum efficiency at a fixed temperature difference. We find a significant enhancement of this quantity in the fractional filling in relation to the integer-filling case, which is a direct consequence of the fractionalization of the electron in the fractional quantum Hall state. We present simple theoretical expressions for the Onsager coefficients at low temperatures, which explicitly show that ZT and the Seebeck coefficient increase with m., Comment: 5 pages, 4 figures, suplemental material

Combining ab initio calculations and effective models derived from them, we discuss the electronic structure of oxygen doped gold chains when one Au atom is replaced by any transition-metal atom of the $3d$ series. The effect of O doping is to bring extended Au $5d_{xz}$ and $5d_{yz}$ states to the Fermi level, which together with the Au states of zero angular momentum projection, lead to three possible channels for the screening of the magnetism of the impurity. For most 3d impurities the expected physics is similar to that of the underscreened Kondo model, with singular Fermi liquid behavior. For Fe and Co under a tetragonal crystal field introduced by leads, the system might display a non-Fermi liquid behavior. Ni and Cu impurities are described by a $S = 1$ two channel Kondo model and an SU(4) impurity Anderson model in the intermediate valence regime, respectively. In both cases, the system is a Fermi liquid, but the conductance shows some observable differences with the ordinary SU(2) Anderson model., Comment: 18 pages, 5 figures and 5 tables

The (111) surface of Cu, Ag and Au is characterized by a band of surface Shockley states, with constant density of states beginning slightly below the Fermi energy. These states as well as bulk states hybridize with magnetic impurities which can be placed above the surface. We calculate the characteristic low-temperature energy scale, the Kondo temperature $T_K$ of the impurity Anderson model, as the bottom of the conduction band $D_s$ crosses the Fermi energy $\epsilon_F$. We find simple power laws $T_K \simeq |D_s-\epsilon_F|^{\eta}$, where $\eta$ depends on the sign of $D_s-\epsilon_F$, the ratio between surface and bulk hybridizations with the impurity $\Delta_s/\Delta_b$ and the ratio between on-site and Coulomb energy $E_d/U$ in the model., Comment: 10 pages, 7 figures, more discussion and references added, accepted for publication in Phys. Rev. B

We formulate a general theory to study the time-dependent charge and energy transport of an adiabatically driven interacting quantum dot in contact to a reservoir for arbitrary amplitudes of the driving potential. We study within this framework the Anderson impurity model with a local ac gate voltage. We show that the exact adiabatic quantum dynamics of this system is fully determined by the behavior of the charge susceptibility of the frozen problem. At $T=0$, we evaluate the dynamic response functions with the numerical renormalization group (NRG). The time-resolved heat production exhibits a pronounced feature described by an instantaneous Joule law characterized by an universal resistance quantum $R_0=h/(2 e^2)$ for each spin channel. We show that this law holds in non-interacting as well as in the interacting system and also when the system is spin-polarized. In addition, in the presence of a static magnetic field, the interplay between many-body interactions and spin polarization leads to a non-trivial energy exchange between electrons with different spin components.

The Anderson impurity model is studied by means of the self-consistent hybridization expansions in its non-crossing (NCA) and one-crossing (OCA) approximations. We have found that for the one-channel spin-$1/2$ particle-hole symmetric Anderson model, the NCA results are qualitatively wrong for any temperature, even when the approximation gives the exact threshold exponents of the ionic states. Actually, the NCA solution describes an overscreened Kondo effect, because it is the same as for the two-channel infinite-$U$ single level Anderson model. We explicitly show that the NCA is unable to distinguish between these two very different physical systems, independently of temperature. Using the impurity entropy as an example, we show that the low temperature values of the NCA entropy for the symmetric case yield the limit $S_{imp}(T=0)\rightarrow \ln\sqrt{2},$ which corresponds to the zero temperature entropy of the overscreened Kondo model. Similar pathologies are predicted for any other thermodynamic property. On the other hand, we have found that the OCA approach lifts the artificial mapping between the models and restores correct properties of the ground-state, for instance, a vanishing entropy at low enough temperatures $S_{imp}(T=0)\rightarrow0$. Our results indicate that the very well known NCA should be used with caution close to the symmetric point of the Anderson model., Comment: 9 pages, 3 figures. Accepted for publication in Physical Review B

The low temperature properties of single level molecular quantum dots including both, electron-electron and electron-vibration interactions, are theoretically investigated. The calculated differential conductance in the Kondo regime exhibits not only the zero bias anomaly but also side peaks located at bias voltages which coincide with multiples of the energy of vibronic mode $V \sim \hbar\Omega/e$. We obtain that the evolution with temperature of the two main satellite conductance peaks follows the corresponding one of the Kondo peak when $\hbar\Omega \gg k_B T_K$, being $ T_K$ the Kondo temperature, in agreement with recent transport measurements in molecular junctions. However, we find that this is no longer valid when $ \hbar\Omega$ is of the order of a few times $k_B T_K$., Comment: 6 pages, 4 figures. Accepted for publication in Physical Review B

Using different techniques, and Fermi-liquid relationships, we calculate the variation with applied magnetic field (up to second order) of the zero-temperature equilibrium conductance through a quantum dot described by the impurity Anderson model. We focus on the strong-coupling limit $U \gg \Delta$ where $U$ is the Coulomb repulsion and $\Delta$ is half the resonant-level width, and consider several values of the dot level energy $E_d$, ranging from the Kondo regime $\epsilon_F-E_d \gg \Delta$ to the intermediate-valence regime $\epsilon_F-E_d \sim \Delta$, where $\epsilon_F$ is the Fermi energy. We have mainly used density-matrix renormalization group (DMRG) and numerical renormalization group (NRG) combined with renormalized perturbation theory (RPT). Results for the dot occupancy and magnetic susceptibility from DMRG and NRG+RPT are compared with the corresponding Bethe ansatz results for $U \rightarrow \infty$, showing an excellent agreement once $E_d$ is renormalized by a constant Haldane shift. For $U < 3 \Delta$ a simple perturbative approach in $U$ agrees very well with the other methods. The conductance decreases with applied magnetic field for dot occupancies $n_d \sim 1$ and increases for $n_d \sim 0.5$ or $n_d \sim 1.5$ regardless of the value of $U$. We also relate the energy scale for the magnetic-field dependence of the conductance with the width of low energy peak in the spectral density of the dot.

By means of a projector-operator formalism we derive an approximation based on a self consistent hybridization expansion to study the ground state properties of the Anderson Impurity model. We applied the approximation to the general case of finite Coulomb repulsion $U$, extending previous work with the same formalism in the infinite-$U$ case. The treatment provides a very accurate calculation of the ground state energy and their related zero temperature properties in the case in which $U$ is large enough, but still finite, as compared with the rest of energy scales involved in the model. The results for the valence of the impurity are compared with exact results that we obtain from equations derived using the Bethe ansatz and with a perturbative approach. The magnetization and magnetic susceptibility is also compared with Bethe ansatz results. In order to do this comparison, we also show how to regularize the Bethe ansatz integral equations necessary to calculate the impurity valence, for arbitrary values of the parameters., Comment: 8 pages, 5 figures

We assess the reliability of the one-crossing approximation (OCA) approach in quantitative description of the Mott transition in the framework of the dynamical mean field theory (DMFT). The OCA approach has been applied in the conjunction with DMFT to a number of heavy-fermion, actinide, transition metal compounds, and nanoscale systems. However, several recent studies in the framework of impurity models pointed out to serious deficiencies of OCA and raised questions regarding its reliability. Here we consider a single band Hubbard model on the Bethe lattice at finite temperatures and compare the results of OCA to those of a numerically exact quantum Monte Carlo (QMC) method. The temperature-local repulsion U phase diagram for the particle-hole symmetric case obtained by OCA is in good agreement with that of QMC, with the metal-insulator transition captured very well. We find, however, that the insulator to metal transition is shifted to higher values of U and, simultaneously, correlations in the metallic phase are significantly overestimated. This counter-intuitive behavior is due to simultaneous underestimations of the Kondo scale in the metallic phase and the size of the insulating gap. We trace the underestimation of the insulating gap to that of the second moment of the high-frequency expansion of the impurity spectral density. Calculations for the system away from the particle-hole symmetric case are also presented and discussed.

By means of ab initio calculations we study the effect of O-doping of Au chains containing a nanocontact represented by a Ni atom as a magnetic impurity. In contrast to pure Au chains, we find that with a minimun O-doping the $5d_{xz,yz}$ states of Au are pushed up, crossing the Fermi level. We also find that for certain O configurations, the Ni atom has two holes in the degenerate $3d_{xz,yz}$ orbitals, forming a spin $S=1$ due to a large Hund interaction. The coupling between the $5d_{xz,yz}$ Au bands and the $3d_{xz,yz}$ of Ni states leads to a possible realization of a two-channel $S=1$ Kondo effect. While this kind of Kondo effect is commonly found in bulk systems, it is rarely observed in low dimensions. The estimated Kondo scale of the system lies within the present achievable experimental resolution in transport measurements. Another possible scenario for certain atomic configurations is that one of the holes resides in a $3d_{z^2}$ orbital, leading to a two-stage Kondo effect, the second one with SU(4) symmetry.

We calculate the spectral density and occupations of a system of two capacitively coupled quantum dots, each one connected to its own pair of conducting leads, in a regime of parameters in which the total coupling to the leads for each dot $\Gamma_i$ are different. The system has been used recently to perform pseudospin spectroscopy by controlling independently the voltages of the four leads. For an odd number of electrons in the system, $\Gamma_1=\Gamma_2$, equal dot levels $E_1=E_2$ and sufficiently large interdot repulsion $U_{12}$ the system lies in the SU(4) symmetric point of spin and pseudospin degeneracy in the Kondo regime. In the more realistic case $\Gamma_1 \neq \Gamma_2$, pseudospin degeneracy is broken and the symmetry is reduced to SU(2). Nevertheless we find that the essential features of the SU(4) symmetric case are recovered by appropriately tuning the level difference $\delta=E_2-E_1$. The system behaves as an SU(4) Kondo one at low energies. Our results are relevant for experiments which look for signatures of SU(4) symmetry in the Kondo regime of similar systems., Comment: 9 pages, 10 figures

We calculate the differential conductance as a function of temperature and bias voltage, $G(T,V)$, through Au monoatomic chains with a substitutional Co atom as a magnetic impurity, connected to a four-fold symmetric lead. The system was recently proposed as a possible scenario for observation of the overscreened Kondo physics. Stretching the chain, the system could be tuned through a quantum critical point (QCP) with three different regimes, overscreened, underscreened and non Kondo phases. We present calculations of the impurity spectral function by using the numerical renormalization group (NRG) for the three different regimes characterizing the QCP. Non trivial behaviour of the spectral function is reported near the QCP. Comparison with results using the non crossing approximation (NCA), shows that the latter is reliable in the overscreened regime, when the anisotropy is larger than the Kondo temperature. For these parameters, which correspond to realistic previous estimates, $G(T,V)$ calculated within NCA exhibits clear signatures of the non-Fermi liquid behaviour within the overscreened regime., Comment: 10 pages, 10 figures

We calculate the nonequilibrium conductance of a system of two capacitively coupled quantum dots, each one connected to its own pair of conducting leads. The system has been used recently to perform pseudospin spectroscopy by controlling independently the voltages of the four leads. The pseudospin is defined by the orbital occupation of one or the other dot. Starting from the SU(4) symmetric point of spin and pseudospin degeneracy in the Kondo regime, for an odd number of electrons in the system, we show how the conductance through each dot varies as the symmetry is reduced to SU(2) by a pseudo-Zeeman splitting, and as bias voltages are applied to any of the dots. We analize the expected behavior of the system in general, and predict characteristic fingerprint features of the SU(4) to SU(2) crossover that have not been observed so far., Comment: 5 pages, 6 figures, submitted to Phys. Rev. B

We calculate the nonequilibrium conductance through a molecule or a quantum dot in which the occupation of the relevant electronic level is coupled with intensity $\lambda$ to a phonon mode, and also to two conducting leads. The system is described by the Anderson-Holstein Hamiltonian. We solve the problem using the Keldysh formalism and the non-crossing approximation (NCA) for both, the electron-electron and the electron-phonon interactions. We obtain a moderate decrease of the Kondo temperature $T_K$ with $\lambda$ for fixed renormalized energy of the localized level $\tilde{E_d}$. The meaning and value of $\tilde{E_d}$ are discussed. The spectral density of localized electrons shows in addition to the Kondo peak of width $2 T_K$, satellites of this peak shifted by multiples of the phonon frequency $ \omega_0$. The nonequilibrium conductance as a function of bias voltage $V_b$ at small temperatures, also displays peaks at multiples of $\omega_0$ in addition to the central dominant Kondo peak near $V_b=0$., Comment: 11 pages, 13 figures, accepted in Phys. Rev. B

We analyze the conduction bands of the one dimensional noble-metal chains that contain a Co magnetic impurity by means of ab initio calculations. We compare the results obtained for Cu and Ag pure chains, as well as O doped Cu, Ag and Au chains with those previously found for Au pure chains. We find similar results in the case of Cu and Au hosts, whereas for Ag chains a different behavior is obtained. Differences and similarities among the different systems are analyzed by comparing the electronic structure of the three noble-metal hosts. The d-orbitals of Cu chains at the Fermi level have the same symmetry as in the case of Au chains. These orbitals hybridize with the corresponding ones of the Co impurity, giving rise to the possibility of exhibiting a two-channel Kondo physics., Comment: Accepted in IEEE Trans. Magn. - April 2013

We calculate the conductance as a function of temperature $G(T)$ through Au monoatomic chains containing one Co atom as a magnetic impurity, and connected to two conducting leads with a 4-fold symmetry axis. Using the information derived from {\it ab initio} calculations, we construct an effective model $\Heff$ that hybridizes a 3d$^7$ quadruplet at the Co site with two 3d$^8$ triplets through the hopping of 5d$_{xz}$ and 5d$_{yz}$ electrons of Au. The quadruplet is split by spin anisotropy due to spin-orbit coupling. Solving $\Heff$ with the numerical renormalization group (NRG) % Wb: reverted my own change we find that at low temperatures $G(T)=a-b \sqrt{T}$ and the ground state impurity entropy is $\ln(2)/2$, a behavior similar to the two-channel Kondo model. Stretching the chain leads to a non Kondo phase, with the physics of the underscreened Kondo model at the quantum critical point., Comment: Accepted in Physical Review Letters

We calculate the thermopower of a quantum dot described by two doublets hybridized with two degenerate bands of two conducting leads, conserving orbital (band) and spin quantum numbers, as a function of the temperature $T$ and a splitting $\delta$ of the quantum dot levels which breaks the SU(4) symmetry. The splitting can be regarded as a Zeeman (spin) or valley (orbital) splitting. We use the non-crossing approximation (NCA), the slave bosons in the mean-field approximation (SBMFA) and also the numerical renormalization group (NRG) for large $\delta$. The model describes transport through clean C nanotubes %with weak disorder and in Si fin-type field effect transistors, under an applied magnetic field. The thermopower as a function of temperature $S(T)$ displays two dips that correspond to the energy scales given by the Kondo temperature $T_K$ and $\delta$ and one peak when $k_BT$ reaches the charge-transfer energy. These features are much more pronounced than the corresponding ones in the conductance, indicating that the thermopower is a more sensitive probe of the electronic structure at intermediate or high energies. At low temperatures ($T \ll T_K$) $T_K S(T)/T$ is a constant that increases strongly near the degeneracy point $\delta=0$. We find that the SBMFA fails to provide an accurate description of the thermopower for large $\delta$. Instead, a combination of Fermi liquid relations with the quantum-dot occupations calculated within the NCA gives reliable results for $T \ll T_K$., Comment: 8 pages, 7 figures

Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet (doublets) represent the ground state of the neutral (singly charged) molecule. We calculate the non-equilibrium conductance through a benzene molecule, doped with one electron or a hole (i.e. in the Kondo regime), and connected to two conducting leads at different positions. We solve the problem using the Keldysh formalism and the non-crossing approximation (NCA). When the leads are connected in the \emph{para} position (at 180 degrees), the model is equivalent to the ordinary impurity Anderson model and its known properties are recovered. For other positions, there is a partial destructive interference in the cotunneling processes involving the two doublets and as a consequence, the Kondo temperature and the height and width of the central peak (for bias voltage $V_b$ near zero) of the differential conductance $G=dI/dV_b$ (where $I$ is the current) are reduced. In addition, two peaks at finite $V_b$ appear. We study the position of these peaks, the temperature dependence of $G$ and the spectral densities. Our formalism can also be applied to carbon nanotube quantum dots with intervalley mixing., Comment: 11 pages, 6 figures, figures improved and printing errors corrected, accepted for publication in J. Phys.: Condens. Matter

We calculate the finite temperature and non-equilibrium electric current through systems described generically at low energy by a singlet and \emph{two} spin doublets for $N$ and $N \pm 1$ electrons respectively, coupled asymmetrically to two conducting leads, which allows for destructive interference in the conductance. The model is suitable for studying transport in a great variety of systems such us aromatic molecules, different geometries of quantum dots and rings with applied magnetic flux. As a consequence of the interplay between interference and Kondo effect, we find changes by several orders of magnitude in the values of the conductance and its temperature dependence as the doublet level splitting is changed by some external parameter. The differential conductance at finite bias is negative for some parameters., Comment: 4 pages, 5 figures

We calculate conductance through a quantum dot weakly coupled to metallic contacts by means of Keldysh out of equilibrium formalism. We model the quantum dot with the SU(2) Anderson model and consider the limit of infinite Coulomb repulsion. We solve the interacting system with the numerical diagrammatic Non-Crossing Approximation (NCA). We calculate the conductance as a function of temperature and gate voltage, from differential conductance (dI/dV) curves. We discuss these results in comparison with those from the linear response approach which can be performed directly in equilibrium conditions. Comparison shows that out of equilibrium results are in good agreement with the ones from linear response supporting reliability to the method employed. The discussion becomes relevant when dealing with general transport models through interacting regions. We also analyze the evolution of the curve of conductance vs gate voltage with temperature. While at high temperatures the conductance is peaked when the Fermi energy coincides with the energy of the localized level, it presents a plateau for low temperatures as a consequence of Kondo effect. We discuss different ways to determine Kondo's temperature and compare the values obtained in and out of equilibrium., Comment: 5 pages, 4 figures. Presented at the conference "Frontiers of Condensed Matter Physics", December 2010

Motivated by experiments in nanoscopic systems, we study a generalized Anderson, which consists of two spin degenerate doublets hybridized to a singlet by promotion of an electron to two conduction bands, as a function of the energy separation $\delta$ between both doublets. For $\delta$=0 or very large, the model is equivalent to a one-level SU(N) Anderson model, with N=4 and 2 respectively. We study the evolution of the spectral density for both doublets ($\rho_{1 \sigma}(\omega)$ and $\rho_{2 \sigma}(\omega)$) and their width in the Kondo limit as $\delta$ is varied, using the non-crossing approximation (NCA). As $\delta$ increases, the peak at the Fermi energy in the spectral density (Kondo peak) splits and the density of the doublet of higher energy $\rho_{2 \sigma}(\omega)$ shifts above the Ferrmi energy. The Kondo temperature $T_K$ (determined by the half width at half maximum of the Kondo peak in density of the doublet of lower energy $\rho_{1 \sigma}(\omega)$) decreases dramatically. The variation of $T_K$ with $\delta$ is reproduced by a simple variational calculation., Comment: 8 pages, 4 figures. Presented at the conference "Frontiers of Condensed Matter Physics", December 2010

We review here some universal aspects of the physics of two-electron molecular transistors in the absence of strong spin-orbit effects. Several recent quantum dots experiments have shown that an electrostatic backgate could be used to control the energy dispersion of magnetic levels. We discuss how the generically asymmetric coupling of the metallic contacts to two different molecular orbitals can indeed lead to a gate-tunable Hund's rule in the presence of singlet and triplet states in the quantum dot. For gate voltages such that the singlet constitutes the (non-magnetic) ground state, one generally observes a suppression of low voltage transport, which can yet be restored in the form of enhanced cotunneling features at finite bias. More interestingly, when the gate voltage is controlled to obtain the triplet configuration, spin S=1 Kondo anomalies appear at zero-bias, with non-Fermi liquid features related to the underscreening of a spin larger than 1/2. Finally, the small bare singlet-triplet splitting in our device allows to fine-tune with the gate between these two magnetic configurations, leading to an unscreening quantum phase transition. This transition occurs between the non-magnetic singlet phase, where a two-stage Kondo effect occurs, and the triplet phase, where the partially compensated (underscreened) moment is akin to a magnetically "ordered" state. These observations are put theoretically into a consistent global picture by using new Numerical Renormalization Group simulations, taylored to capture sharp finie-voltage cotunneling features within the Coulomb diamonds, together with complementary out-of-equilibrium diagrammatic calculations on the two-orbital Anderson model. This work should shed further light on the complicated puzzle still raised by multi-orbital extensions of the classic Kondo problem., Comment: Review article. 16 pages, 17 figures. Minor corrections and extra references added in V2

In the present work, we calculate the conductance through a single quantum dot weakly coupled to metallic contacts. We use the spin-1/2 Anderson model to describe the quantum dot, while considering a finite Coulomb repulsion. We solve the interacting system using the non-crossing-approximation (NCA) and the one-crossing approximation (OCA). We obtain the linear response conductance as a function of temperature and energy position of the localized level. From the comparison of both approximations we extract the role of the vertex corrections, which are introduced in the OCA calculations and neglected in the NCA scheme. As a function of the energy position, we observe that the diagrams omitted within NCA are really important for appropriately describing transport phenomena in Kondo systems as well as in the mixed valence regime. On the other hand, as a function of temperature, the corrections introduced by OCA partly recover the universal scaling properties known from numerical approaches such as the Numerical Renormalization Group(NRG)., Comment: 5 pages, 5 figures

The universal scaling behavior is studied for nonequilibrium transport through a quantum dot. To describe the dot we use the standard Anderson impurity model and use the non-equilibrium non-crossing approximation in the limit of infinite Coulomb repulsion. After solving de hamiltonian, we calculate the conductance through the system as a function of temperature $T$ and bias voltage $V$ in the Kondo and in the mixed valent regime. We obtain a good scaling function in both regimes. In particular, in the mixed valent regime, we find excellent agreement with recent experiments and previous theoretical works., Comment: 6 pages, 5 figures, Accepted Physical Review B

We calculate the Kondo temperature ($T_K$) and crystal-field levels of strongly correlated multiorbital systems solving the Anderson Impurity Model with the finite U Non-Crossing Approximation (UNCA) in its simplest scheme, that is, considering the self energies at lowest order in the 1/N diagrammatic expansion. We introduced an approximation to the vertex function that includes the double energy dependence and investigate its effect on the values of $T_K$ for simple electronic models. We also analyze the competition between the two spin flip mechanisms, involving virtual transitions to empty and doubly occupied states, in the determination of the ground state symmetry by including an extra diagram of higher order in $1/N.$ We finally combine the resulting simple formalism with {\it ab initio} calculated electronic structures to obtain $T_K$'s, ground states, and crystal field splittings in excellent agreement with experimental results for two particular Ce compounds, namely CeIn$_3$ and CeSn$_3$., Comment: 11 pages, 10 figures

The crystal-field splittings of the monopnictides and monochalcogenides of Cerium (CeX and CeY) and their alloys (CeX$_{1-x}$Y$_x$) are calculated by means of an \emph{ab initio} many-body combined technique. The hybridization functions of the 4f states of Cerium with the conduction band for each material are obtained from first principles within the local density approximation (LDA) and are used as input for the Anderson impurity model, which is solved within a multi-orbital Non-Crossing Approximation (NCA). This realistic theoretical approach (LDA-NCA) is able to reproduce the experimental results for the crystal-field splittings of the CeX and CeY series in agreement with previous theoretical calculations. It is also able to describe the non-linear evolution of the splittings in the CeX$_{1-x}$Y$_x$ alloys as a function of x. An analysis of the values of the crystal-field splittings in all the compounds can be done in depth in this contribution, due to a detailed knowledge of the band structure and crystal environment in combination with many-body physics., Comment: 6 pages, 6 figures, 1 table

The unusual and interesting physical properties of rare earth intemetallic compounds have their origin in the combination of strongly correlated 4f states and their hybridization with the conduction electron sea, which gives rise to their complex low temperature Kondo behavior. In particular, Ce compounds are very sensitive to the crystalline and chemical environment, as compared to other rare earth systems. The interaction of the 4f state with the conduction band plays an important role in the determination of the different magnetic, structural and transport properties of these systems. Among the cerium compounds, those of the type CeX, which crystallize in the rock salt structure, exhibit extremely unusual magnetic properties. By making use of the mixed LDA-NCA calculation technique we analyse the crystal-field splittings of CeX compounds (X=N, P, As, Sb, Bi). The obtained ab-initio hybridization functions are taken as imputs to calculate the crystal-field splittings within NCA (non crossing approximation) and the tendencies are contrasted with experiments. KEY WORDS: Highly correlated systems, crystal fields, p-electron., Comment: 8 pages, 2 figures

Among the Cerium compounds, the heavier monochalcogenides CeY (Y=S,Se,Te) of cerium provide a class of compounds which together with the heavier monopnictides CeX (X=N,P,As,Sb,Bi) exhibit extremely interesting physical properties. The hybridization of the partially delocalized f-electrons seems to be responsible for the unusual properties, in particular the magnetic ones which show great chemical sensitivity. As compared to the monopnictides, the monochalcogenides have an additional anion p-electron which shifts the Fermi energy into the p-region of the Cerium 5d-derived density of states, and which should affect the hybridization function of the electrons in the conduction band. In this contribution we analyze the 4f-hybridization function and the crystal-field splittings of the compounds under study. KEY WORDS: Highly correlated systems, crystal fields, p-electron., Comment: 7 pages, 2 figures