Kondo screening in Co adatoms with full Coulomb interaction

Abstract

Using a numerically exact first-principles many-body approach, we revisit the "prototypical" Kondo case of a cobalt impurity on copper. Even though this is considered a well understood example of the Kondo effect, we reveal an unexpectedly strong dependence of the screening properties on the parametrization of the local Coulomb tensor. As a consequence, the Kondo temperature can vary by orders of magnitude depending on the complexity of the parametrization of the electron-electron interaction. Further, we challenge the established picture of a spin-$1$ moment involving two cobalt $d$-orbitals only, as orbital-mixing interaction terms boost the contribution of the remainder of the $d$-shell.

arXiv comment15 pages, 14 figures; final version with extended bibliography and appendix

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• Enhancement of charge instabilities in Hund's metals by the breaking of rotational symmetry
• Surface states influence in the conductance spectra of Co adsorbed on Cu(111)
• Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
• Tuning spinaron and Kondo resonances via quantum confinement
• Spin-orbit coupling and Kondo resonance in Co adatom on Cu(100) surface: DFT+ED study
• Many-body electronic structure, self-doped double-exchange, and Hund metallicity in 1T-CrTe2 bulk and monolayer