Dresden 2006 – wissenschaftliches Programm

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O: Oberflächenphysik

O 14: Poster session I (Adsorption, Epitaxy and growth, Phase transitions, Surface reactions, Organic films, Electronic structure, Methods) (sponsored by Omicron Nanotechnology GmbH)

O 14.71: Poster

Montag, 27. März 2006, 18:00–21:00, P2

Surface States of Stretched Ag(111) Surfaces — •Rolf Öttking and Juergen A. Schaefer — Institut für Physik und Zentrum für Mikro- und Nanotechnologien, Technische Universität Ilmenau Postfach 100565, 98684 Ilmenau

We present first-principles- (DFT-) calculations for the electronic states of stretched Ag(111)- surfaces using projector-augmented waves (PAW-) pseudopotentials and a plane wave basis set. Starting from the energy-minimalised bulk configuration of the stretched crystal, we derive the relaxation of the first 3 silver layers of a 7-layer slab of stretched Ag(111). Electronic state calculations yield the projected surface band structure in Γ X^′ M Γ- direction. We analyse the changes in the projected DOS and identify the shift of the surface electronic states of Ag(111).