First-principles Calculation of the Single Impurity Surface Kondo Resonance

Single Co atoms, which exhibit a Kondo effect on Cu(111), are contacted with Cu and Fe tips in a low-temperature scanning tunneling microscope. With Fe tips, the Kondo effect persists with the Abrikosov-Suhl resonance significantly broadened. In contrast, for Cu-covered W tips, the resonance width remains almost constant throughout the tunneling and contact ranges. The distinct changes of the line width are interpreted in terms of modifications of the Co d state occupation ow...

A low-temperature scanning tunneling microscope was employed to study the differential conductance in an atomic junction formed by an adsorbed Co atom on a Cu(100) surface and a copper-covered tip. A zero-bias anomaly (ZBA) reveals spin scattering off the Co atom, which is assigned to a Kondo effect. The ZBA exhibits a characteristic asymmetric lineshape when electrons tunnel between tip and sample, while upon the tip-Co contact it symmetrizes and broadens. Through density fu...

We calculate the conductance spectra of a Co atom adsorbed on Cu(111), considering the Co $3d$ orbitals within a correlated multiple configurations model interacting through the substrate band with the Co $4s$ orbital, which is treated in a mean-field like approximation. By symmetry, only the $d_{z^2}$ orbital couples with the $s$ orbital through the Cu bands, and the interference between both conduction channels introduces a zero-bias anomaly in the conductance spectra. We f...

Linear atomic chains containing a single Kondo atom, Co, and several nonmagnetic atoms, Cu, were assembled atom by atom on Cu(111) with the tip of a scanning tunneling microscope. The resulting one-dimensional wires, Cu$_m$CoCu$_n$ ($0\leq m, n\leq 5$), exhibit a rich evolution of the single-Co Kondo effect with the variation of $m$ and $n$, as inferred from changes in the line shape of the Abrikosov-Suhl-Kondo resonance. The most striking result is the quenching of the reson...

When surface state electrons scatter at perturbations, such as magnetic or nonmagnetic adatoms or clusters on surfaces, an electronic resonance, localized at the adatom site, can develop below the bottom of the surface state band for both spin channels. In the case of adatoms, these states have been found very recently in scanning tunneling spectroscopy experiments\cite{limot,olsson} for the Cu(111) and Ag(111) surfaces. Motivated by these experiments, we carried out a system...

Ab initio calculations of surface-state mediated interactions between Cu adatoms on transition metal surfaces are presented. We concentrate on Co/Cu(111) and Co(0001) substrates and compare results with our calculations for Cu(111). Our studies show that surface states of Co/Cu(111) and Co(0001) are spin-polarized. We reveal that long-range interactions between adatoms are mainly determined by sp-majority states. In contrast to Cu(111) and Co/Cu(111), the interaction between ...

In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density Functional Theory for treating the weakly interacting electrons on a static mean-field level with non-perturbative many-body methods for the strongly interacting electrons in the open $d$- and $f$-shells. An effective description of the strongly ...

Single cobalt atoms on the (111) surfaces of noble metals were for a long time considered prototypical systems for the Kondo effect in scanning tunneling microscopy experiments. Yet, recent first-principle calculations suggest that the experimentally observed spectroscopic zero-bias anomaly (ZBA) should be interpreted in terms of excitations of the Co atom's spin and the formation of a novel quasiparticle, the spinaron, a magnetic polaron resulting from the interaction of spi...

The conduction electron density of states nearby single magnetic impurities, as measured recently by scanning tunneling microscopy (STM), is calculated, taking into account tunneling into conduction electron states only. The Kondo effect induces a narrow Fano resonance in the conduction electron density of states, while scattering off the d-level generates a weakly energy dependent Friedel oscillation. The line shape varies with the distance between STM tip and impurity, in q...

We investigate the electronic structure of cobalt atoms on a copper surface and in a copper host by combining density functional calculations with a numerically exact continuous-time quantum Monte Carlo treatment of the five-orbital impurity problem. In both cases we find low energy resonances in the density of states of all five Co $d$-orbitals. The corresponding self-energies indicate the formation of a Fermi liquid state at low temperatures. Our calculations yield the char...