Figure 3: DFT results of scattering states and Shiba states.

(a) Top view of wavefunction amplitude isosurfaces for the five electronic states of the cluster shown in Fig. 1c. These five states are the only ones with relevant weight from the original d-manifold of the Cr atom, and their shape resembles the Cr d-electrons modified by the symmetry of the embedded site, as can be seen in the top view of their squared amplitude modulus in b, scale bar 0.5 nm. (c) Spin-polarized projected density of states (PDOS) of the full electronic structure of the Pb(111)+Cr slab (Fig. 1b) on the five cluster orbitals depicted in a. The cluster states are considerably broadened due to the strong coupling with the complete Pb system, and spin-polarized: only one spin component is shown here, the other component shows only PDOS well above the Fermi level. (d) Modulus squared of the Bogoliubov QP coefficients, that is, and , on the Pb(111) surface, calculated for the five cluster states of a.