Berlin 2008 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 14: Electronic Properties I

MM 14.6: Vortrag

Montag, 25. Februar 2008, 18:00–18:15, H 0111

Calculations of the force-constant tensor within the KKR Green’s function method — •Sergiy Mankovsky and Hubert Ebert — Dept. Chemie und Biochemie/Phys. Chemie, LMU München, Butenandtstr. 11, D-81377 München, Deutschland

We present a formalism for the calculation of the force-constant tensor within the KKR Green’s function method. As a primary information the formalism gives the real-space force-constant tensor, i.e. the pairwise interaction parameters, on the basis of ab-initio electronic structure calculations. Accordingly, the technique is applicable in principle to any system as for example solids, surfaces and nanostructures. In addition this feature opens the way for a number of interesting applications. First results for the force-constant tensor of solid state systems will be presented together with corresponding results for the phonon dispersion relation. Comparison will be made with experiment and results of other theoretical works.