The Kondo zero bias anomaly of Co adatoms probed by scanning tunneling microscopy is known to depend on the height of the tip above the surface, and this dependence is different on different low index Cu surfaces. On the (100) surface, the Kondo temp
erature first decreases then increases as the tip approaches the adatom, while on the (111) surface it is virtually unaffected. These trends are captured by combined density functional theory and numerical renormalization group (DFT+NRG) calculations. The adatoms are found to be described by an S = 1 Anderson model on both surfaces, and ab initio calculations help identify the symmetry of the active d orbitals. We correctly reproduce the Fano lineshape of the zero bias anomaly for Co/Cu(100) in the tunneling regime but not in the contact regime, where it is probably dependent on the details of the tip and contact geometry. The lineshape for Co/Cu(111) is presumably affected by the presence of surface states, which are not included in our method. We also discuss the role of symmetry, which is preserved in our model scattering geometry but most likely broken in experimental conditions.
A fascinating type of symmetry-protected topological states of matter are topological Kondo insulators, where insulating behavior arises from Kondo screening of localized moments via conduction electrons, and non-trivial topology emerges from the str
ucture of the hybridization between the local-moment and conduction bands. Here we study the physics of Kondo holes, i.e., missing local moments, in three-dimensional topological Kondo insulators, using a self-consistent real-space mean-field theory. Such Kondo holes quite generically induce in-gap states which, for Kondo holes at or near the surface, hybridize with the topological surface state. In particular, we study the surface-state quasiparticle interference (QPI) induced by a dilute concentration of surface Kondo holes and compare this to QPI from conventional potential scatterers. We treat both strong and weak topological-insulator phases and, for the latter, specifically discuss the contributions to QPI from inter-Dirac-cone scattering.
Low-temperature electronic conductance in nanocontacts, scanning tunneling microscopy (STM), and metal break junctions involving magnetic atoms or molecules is a growing area with important unsolved theoretical problems. While the detailed relationsh
ip between contact geometry and electronic structure requires a quantitative ab initio approach such as density functional theory (DFT), the Kondo many-body effects ensuing from the coupling of the impurity spin with metal electrons are most properly addressed by formulating a generalized Anderson impurity model to be solved with, for example, the numerical renormalization group (NRG) method. Since there is at present no seamless scheme that can accurately carry out that program, we have in recent years designed a systematic method for semiquantitatively joining DFT and NRG. We apply this DFT-NRG scheme to the ideal conductance of single wall (4,4) and (8,8) nanotubes with magnetic adatoms (Co and Fe), both inside and outside the nanotube, and with a single carbon atom vacancy. A rich scenario emerges, with Kondo temperatures generally in the Kelvin range, and conductance anomalies ranging from a single channel maximum to destructive Fano interference with cancellation of two channels out of the total four. The configuration yielding the highest Kondo temperature (tens of Kelvins) and a measurable zero-bias anomaly is that of a Co or Fe impurity inside the narrowest nanotube. The single atom vacancy has a spin, but a very low Kondo temperature is predicted. The geometric, electronic, and symmetry factors influencing this variability are all accessible, which makes this approach methodologically instructive and highlights many delicate and difficult points in the first-principles modeling of the Kondo effect in nanocontacts.
The effect of magnetic impurities on the ballistic conductance of nanocontacts is, as suggested in recent work, amenable to ab initio study cite{naturemat}. Our method proceeds via a conventional density functional calculation of spin and symmetry de
pendent electron scattering phase shifts, followed by the subsequent numerical renormalization group solution of Anderson models -- whose ingredients and parameters are chosen so as to reproduce these phase shifts. We apply this method to investigate the Kondo zero bias anomalies that would be caused in the ballistic conductance of perfect metallic (4,4) and (8,8) single wall carbon nanotubes, ideally connected to leads at the two ends, by externally adsorbed Co and Fe adatoms. The different spin and electronic structure of these impurities are predicted to lead to a variety of Kondo temperatures, generally well below 10 K, and to interference between channels leading to Fano-like conductance minima at zero bias.
Transition metal impurities will yield zero bias anomalies in the conductance of well contacted metallic carbon nanotubes, but Kondo temperatures and geometry dependences have not been anticipated so far. Applying the density functional plus numerica
l renormalization group approach of Lucignano textit{et al.} to Co and Fe impurities in (4,4) and (8,8) nanotubes, we discover a huge difference of behaviour between outside versus inside adsorption of the impurity. The predicted Kondo temperatures and zero bias anomalies, tiny outside the nanotube, turn large and strongly radius dependent inside, owing to a change of symmetry of the magnetic orbital. Observation of this Kondo effect should open the way to a host of future experiments.
