arXiv subjects

P. Roura-Bas

Publications and source records attributed to P. Roura-Bas.

At least 19 recordsLinked to original sources

arXiv2026

Exact analytical edge states in the extended Su-Schrieffer-Heeger model

We investigate the topology of the different phases of the extended Su-Schrieffer-Heeger (eSSH) model, which includes hopping processes between translationally inequivalent atoms beyond nearest neighbors. Exact analytical expressions for the edge states of a semi-infinite eSSH chain are derived, with wave functions that decay exponentially from the boundary with a unit-cell decay factor z. From the winding number of the bulk Hamiltonian under periodic boundary conditions, we determine the topological phase diagram and establish the bulk-boundary correspondence: changes in the winding number coincide with bulk gap closings and with the condition |z|=1 for the edge-state solutions. For finite chains, we further obtain analytical, approximate expressions for the low-energy edge states, which are shown to be highly accurate.

cond-mat.other↗

arXiv2024

Charge and heat pumping in the Rice-Mele chain at finite temperature

It is well known that quantized topological charge pumping takes place in the half filled Rice-Mele chain performing a closed cycle in parameter space. We extend previous studies to the case of charge and heat transport at arbitrary filling and temperature using the corresponding continuity equation with focus in the non-interacting case. The amount of charge and heat transported for any adiabatic time dependence of the parameters is given by a double integral of an analytical function. We find that quantized transport is lost except in trivial cases. In particular, for popular pumping circuits used which lead to quantized non-trivial charge transport at zero temperature, the heat transported in the cycle vanishes. For other pumping circuits, there is a heat transport among even and odd sites of the chain and the environment. As the temperature is increased, the transported charge and heat decrease and vanish at infinite temperature.

cond-mat.mes-hall↗

arXiv2023

A Brillouin torus decomposition for two-dimensional topological insulators

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.

math-ph↗

arXiv2020

Theory of differential conductance of Co on Cu(111) including Co s and d orbitals, and surface and bulk Cu states

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.

cond-mat.mes-hall↗

arXiv2019

Kondo physics of magnetic adatoms on metallic surfaces when the onset of the surface conduction density of states crosses the Fermi level

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.

cond-mat.str-el↗

arXiv2019

Fully compensated Kondo effect for a two-channel spin S=1 impurity

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.

cond-mat.str-el↗

arXiv2019

Destructive quantum interference in transport through molecules with electron-electron and electron-vibration interactions

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.

cond-mat.str-el↗

arXiv2018

Helical spin thermoelectrics controlled by a side-coupled magnetic quantum dot in the quantum spin Hall state

We study the thermoelectric response of a device containing a pair of helical edge states contacted at the same temperature $T$ and chemical potential $μ$ 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.

cond-mat.str-el↗

arXiv2018

Quantifying the leading role of the surface state in the Kondo effect of Co/Ag(111)

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 ($ρ_s$). By sampling the $T_\mathrm K$ of a Co atom on positions where $ρ_s$ 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.

cond-mat.str-el↗

arXiv2018

Two-stage three-channel Kondo physics for an FePc molecule on the Au(111) surface

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 $π$ orbitals) with two degenerate Hund-rule triplets with one hole in the $3d_{z}$ orbital and another one in a $π$ 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 $T_K^z > T_K^π$ corresponding to the Kondo temperatures related with the hopping of the $z^2$ and $π$ 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.

cond-mat.str-el↗

arXiv2018

Topological quantum phase transition between Fermi liquid phases in an Anderson impurity model

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 $2 I_L/π= 0$ (-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.

cond-mat.str-el↗

arXiv2017

Width of the charge-transfer peak in the SU(N) impurity Anderson model and its relevance to non-equilibrium transport

We calculate the width $2Δ_{\text{CT}}$ 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 $E_d \gg Δ$, where $Δ$ is the resonant level half-width, $Δ_{\text{CT}}=Δ$ as expected in the noninteracting case, for $-E_d \gg N Δ$ one has $Δ_{\text{CT}}=NΔ$. In the $N$=2 case, some effects of the variation of $% Δ_{\text{CT}}$ with $E_d$ were observed in the conductance through a quantum dot connected asymmetrically to conducting leads at finite bias [J. Könemann \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.

cond-mat.str-el↗

arXiv2017

Kondo behavior and conductance through $3d$ impurities in gold chains doped with oxygen

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.

cond-mat.mes-hall↗

arXiv2017

Kondo temperature when the Fermi level is near a step in the conduction density of states

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 $ε_F$. We find simple power laws $T_K \simeq |D_s-ε_F|^η$, where $η$ depends on the sign of $D_s-ε_F$, the ratio between surface and bulk hybridizations with the impurity $Δ_s/Δ_b$ and the ratio between on-site and Coulomb energy $E_d/U$ in the model.

cond-mat.str-el↗

arXiv2016

Qualitative breakdown of the non-crossing approximation for the symmetric one-channel Anderson impurity model at all temperatures

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.

cond-mat.str-el↗

arXiv2016

Replicas of the Kondo peak due to electron-vibration interaction in molecular transport properties

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 $V \sim \hbarΩ/e$. We obtain that the evolution with temperature of the two main satellite conductance peaks follows the corresponding one of the Kondo peak when $\hbarΩ\gg k_B T_K$, 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 $ \hbarΩ$ is of the order of a few times $k_B T_K$.

cond-mat.str-el↗

arXiv2015

Scaling of conductance through quantum dots with magnetic field

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 $U \gg Δ$ where $U$ is the Coulomb repulsion and $Δ$ is half the resonant-level width, and consider several values of the dot level energy $E_d$, ranging from the Kondo regime $ε_F-E_d \gg Δ$ to the intermediate-valence regime $ε_F-E_d \sim Δ$, where $ε_F$ 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 $U < 3 Δ$ 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.

cond-mat.mes-hall↗

arXiv2015

Reliability of the one-crossing approximation in describing the Mott transition

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.

cond-mat.str-el↗