Spin-orbit coupling and Kondo resonance in the Co adatom on the Cu(100) surface: DFT plus exact diagonalization study

Abstract

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 ${n}_{d}\ensuremath{\approx}8$, 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.