Regensburg 2007 – scientific programme

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O: Fachverband Oberflächenphysik

O 17: Poster Session I (Nanostructures at Surfaces; Metal Substrates: Epitaxy and Growth; Methods: Scanning Probe Techniques; Phase Transitions)

O 17.83: Poster

Monday, March 26, 2007, 17:30–20:30, Poster C

Ab initio calculation of image potential states — •Alexander Hanuschkin, Daniel Wortmann, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, Germany

Recently image-potential states were investigated using spin-polarized STM. A potential well between metal surfaces with a band gap at the vacuum energy and the image potential creates hydrogenlike states above the surface. Additionally this states exhibit a small spin splitting if the surface is ferromagnetic. DFT calculations with the Greenfunction embedding technique allow to treat surfaces with a semi-infinite substrate. To capture the image potential states the DFT potential has to be modified to include the correct 1/z like asymptotic behavior towards the vacuum. In our scheme this is efficiently done by calculating and adding the correspondent embedding potential for the vacuum. We will present details of the computational scheme as well as results for image potential states of transition metal surfaces.