We report density functional theory plus exact diagonalization of the multi-orbital Anderson impurity model calculations for the Co adatom on the top of Cu(001) surface. For the Co atom d-shell occupation nd≈ 8, a singlet many-body ground state and Kondo resonance are found, when the spin-orbit coupling is included in the calculations. The differential conductance is evaluated in a good agreement with the scanning tuneling microscopy measurements. The results illustrate the essential role which the spin-orbit coupling is playing in a formation of Kondo singlet for the multi-orbital impurity in low dimensions.
@article{arxiv.2210.00600,
title = {Spin-orbit coupling and Kondo resonance in Co adatom on Cu(100) surface: DFT+ED study},
author = {A. B. Shick and M. Tchaplianka and A. I. Lichtenstein},
journal= {arXiv preprint arXiv:2210.00600},
year = {2022}
}