We report density functional theory plus exact diagonalization of the multiorbital Anderson impurity model calculations for the Co adatom on the top of a Cu(001) surface. For the Co atom $d$-shell occupation $n_d\approx 8$, 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 good agreement with the scanning tunneling microscopy measurements. The results illustrate the essential role which the spin-orbit coupling is playing in the formation of a Kondo singlet for the multiorbital impurity in low dimensions.

• Received 26 May 2022
• Revised 11 October 2022
• Accepted 29 November 2022

DOI:https://doi.org/10.1103/PhysRevB.106.245115