Dresden 2009 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 42: Poster Session II (Nanostructures at surfaces: arrays; Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: Other; Nanostructures at surfaces: Wires, tubes; Metal substrates: Adsorption of O and/or H; Metal substrates: Clean surfaces; Metal substrates: Adsorption of organic/bio moledules; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsorption of inorganic molecules; Metal substrates: Epitaxy and growth; Heterogeneous catalysis; Surface chemical reactions; Ab-initio approaches to excitations in condensed matter; Organic, polymeric, biomolecular films– also with adsorbates; Particles and clusters)
O 42.101: Poster
Mittwoch, 25. März 2009, 17:45–20:30, P2
Quasiparticle band-structures and lifetimes in noble metals using GW approximation — •zhijun yi1, yuchen ma1, michael rohlfing1, viatcheslav silkin2, and evgeni chulkov2 — 1Universität Osnabrück, Osnabrück, Germany — 2Donostia International Physics Centre, San Sebastian, Spain
We present the calculations of quasiparticle bandstructures and lifetimes for noble metals Cu and Ag within the GW approximation. For Cu, Both the calculated positions of the d bands and the width of the d bands is within 0.1 eV compared to the experimental results. For Ag, partial core correction should be included in the pseudopotential to get reliable positions of the d bands. The calculated lifetime agree with the experiment in the energy region away from the Fermi level, but deviates from the experimental results near the Fermi level where short range interactions which GW approach fails to describe play an important role. For a better description of the lifetime near the Fermi level, higher terms beyond the GW approximation in the many body perturbation theory need to be considered.