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Register a new userLifetime reduction of surface states at Cu, Ag and Au(111) caused by impurity scattering
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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.
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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 a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties and bond lengths in Cu-Au, Ag-Au, Cu-Ag and Ni-Au alloys. (i) Our theoretical calculations correctly reproduce the tendencies of Ag-Au and Cu-Au to form compounds and Ni-Au and Cu-Ag to phase separate at T=0 K. (ii) Of all possible structures, Cu/sub 3/Au (L1/sub 2/) and CuAu (L1/sub 0/) are found to be the most stable low-temperature phases of Cu/sub 1-x/Au/sub x/ with transition temperatures of 530 K and 660 K, respectively, compared to the experimental values 663 K and 670 K. The significant improvement over previous first-principles studies is attributed to the more accurate treatment of atomic relaxations in the present work. (iii) LAPW formation enthalpies demonstrate that L1/sub 2/, the commonly assumed stable phase of CuAu/sub 3/, is not the ground state for Au-rich alloys, but rather that ordered <100> superlattices are stabilized. (iv) We extract the non-configurational (e.g., vibrational) entropies of formation and obtain large values for the size mismatched systems: 0.48 k/sub B//atom in Ni/sub 0.5/Au/sub 0.5/ (T=1100 K), 0.37 k/sub B//atom in Cu/sub 0.14/Ag/sub 0.86/ (T=1052 K), and 0.16 k/sub B//atom in Cu/sub 0.5/Au/sub 0.5/ (T=800 K). (v) Using 8 atom/cell special quasirandom structures we study the bond lengths in disordered Cu-Au and Ni-Au alloys and obtain good qualitative agreement with recent EXAFS measurements.
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 nanowire arrays. This sets additional requirement on the NPs with respect to being able to withstand a pre-growth annealing process (i.e. de- oxidation of the III-V semiconductor surface) in an epitaxy system. Recently, it has been demonstrated that Ag may be an alternative to using Au NPs as seeds for particle-seeded nanowire fabrication. This work brings light onto the effect of annealing of Au, Ag and Au-Ag alloy NP arrays in two commonly used epitaxial systems, the Molecular Beam Epitaxy (MBE) and the Metalorganic Vapor Phase Epitaxy (MOVPE). The NP arrays are fabricated with the aid of Electron Beam Lithography on GaAs 100 and 111B wafers and the evolution of the NPs with respect to shape, size and position on the surfaces are studied after annealing using Scanning Electron Microscopy (SEM). We find that while the Au NP arrays are found to be stable when annealed up to 600 $^{circ}$C in a MOVPE system, a diameter and pitch dependent splitting of the particles are seen for annealing in a MBE system. The Ag NP arrays are less stable, with smaller diameters ($leq$ 50 nm) dissolving during annealing in both epitaxial systems. In general, the mobility of the NPs is observed to differ between the two the GaAs 100 and 111B surfaces. While the initial pattern is found be intact on the GaAs 111B surface for a particular annealing process and particle type, the increased mobility of the NP on the 100 may influence the initial pre-defined positions at higher annealing temperatures. The effect of annealing on Au-Ag alloy NP arrays suggests that these NP can withstand necessary annealing conditions for a complete de-oxidation of GaAs surfaces.
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. The permittivity was measured and analyzed numerically by applying the Drude model. X-ray diffraction (XRD) revealed the face centered cubic lattice of the alloys. Both, optical spectra and XRD results point towards an equivalent composition-dependent electron scattering behavior. Correlation between the fundamental structural parameters of alloys and the resulting optical properties is elucidated. Plasmonic properties of the Au-Ag-Cu alloy nanoparticles were investigated by numerical simulations. Guidelines for designing plasmonic response of nano- structures and their patterns are presented from the material science perspective.
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 adatoms 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.
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 approximation by including short-range exchange-correlation (XC) effects both in the screened interaction W (beyond the random-phase approximation) and in the expansion of the self-energy in terms of W (beyond the GW approximation). Exchange-correlation effects are described within time-dependent density-functional theory from the knowledge of an adiabatic nonlocal XC kernel that goes beyond the local-density approximation.
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