Correlated Wavefunction Description of Kondo States on Metal Surfaces

At low temperatures, a variety of magnetic impurities adsorbed on metal surfaces form a Kondo state, where the conduction electrons are thought to screen out the spin on the impurity to yield a many-body singlet, based on analogy with bulk Kondo physics in which magnetic quenching is observed at low temperatures.~ In scanning tunneling spectroscopy (STS), this state manifests as a narrow resonance in the density of states at the Fermi level.~ However, qualitative differences in the Kondo resonance lineshape are seen between specific adatom-substrate systems, for reasons that are not understood.~ We present a many-body correlated wavefunction study of Co on transition metal surfaces.~ We apply an embedded configuration interaction (CI) approach, where a finite cluster containing the impurity is described by a many-body CI wavefunction, while the effects of the extended background are included via a periodic density functional theory-based embedding potential.~ We discuss the nature of the correlated wavefunction and impurity orbital structure on different surfaces, and discuss implications for the observed STS data.