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We present density-functional results on the lifetime of the (111) surface state of the noble metals. We consider scattering on the Fermi surface caused by impurity atoms belonging to the 3d and 4sp series. The results are analyzed with respect to film thickness and with respect to separation of scattering into bulk or into surface states. While for impurities in the surface layer the overall trends are similar to the long-known bulk-state scattering, for adatom-induced scattering we find a surprising behavior with respect to the adatom atomic number. A plateau emerges in the scattering rate of the 3d adatoms, instead of a peak characteristic of the d resonance. Additionally, the scattering rate of 4sp adatoms changes in a zig-zag pattern, contrary to a smooth parabolic increase following Lindes rule that is observed in bulk. We interpret these results in terms of the weaker charge-screening and of interference effects induced by the lowering of symmetry at the surface.
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used as input to
Part of developing new strategies for fabrications of nanowire structures involves in many cases the aid of metal nanoparticles (NPs). It is highly beneficial if one can define both diameter and position of the initial NPs and make well-defined nanow
Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic mixing ratios.
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 adat
We report many-body calculations of the self-energy and lifetime of Shockley and image states on the (100) and (111) surfaces of Cu that go beyond the $GW$ approximation of many-body theory. The self-energy is computed in the framework of the GWGamma