Spin-polarized surface states close to adatoms on Cu(111)

TL;DR

This study uses relativistic electronic structure calculations to show that magnetic adatoms on Cu(111) induce spin-polarized surface states and long-range oscillations in the local density of states.

Contribution

It provides a detailed theoretical analysis of how 3d transition metal adatoms affect surface states and induce spin polarization on Cu(111).

Findings

Magnetic adatoms cause spin-polarization of surface states.

Resonances in s-like states are localized near adatoms.

Long-range oscillations observed around Fe adatoms.

Abstract

We present a theoretical study of surface states close to 3d transition metal adatoms (Cr, Mn, Fe, Co, Ni and Cu) on a Cu(111) surface in terms of an embedding technique using the fully relativistic Korringa-Kohn-Rostoker method. For each of the adatoms we found resonances in the s-like states to be attributed to a localization of the surface states in the presence of an impurity. We studied the change of the s-like densities of states in the vicinity of the surface state band-edge due to scattering effects mediated via the adatom's d-orbitals. The obtained results show that a magnetic impurity causes spin-polarization of the surface states. In particular, the long-range oscillations of the spin-polarized s-like density of states around an Fe adatom are demonstrated.