Regensburg 2007 – scientific programme

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O: Fachverband Oberflächenphysik

O 34: Methods: Atomic and Electronic Structure I

O 34.1: Talk

Tuesday, March 27, 2007, 15:45–16:00, H42

Calculations for isolated slabs: MgO/Ag(001), Callen effective charge of O in MgO layers, Ag(001) in external electric field — •Ferenc Tasnadi — IFW, Dresden, Germany

The main purpose of the talk is to prove the applicability of our newly developed local scheme for isolated slabs. In this model one can treat systems, like asymmetrically terminated slabs when the two surfaces have different work functions or slabs with polarization along the normal direction, without any additional artificial field and image interaction. The first application gives the complete electronic and geometric analysis of the MgO/Ag(001) insulator metal interface. In the second example the dynamical Callen effective charge of oxygen is calculated for several MgO layers by the finite-difference method. In the third application homogeneous external electric field is applied to calculate the location of the electrostatic mirror plane of several Ag(001) slabs. The results show that our local scheme together with the newly derived two dimensional Ewald method provide an effective method for isolated slabs.