Regensburg 2007 – scientific programme

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DS: Fachverband Dünne Schichten

DS 10: Layers with Magnetic Properties

DS 10.3: Talk

Monday, March 26, 2007, 17:45–18:00, H34

Geometry and magnetic structure of epitaxial metallic layers on substrates with a large misfit — •Stephan Schönecker, Carsten Neise, Manuel Richter, Klaus Koepernik, and Helmut Eschrig — IFW Dresden, P.O. Box 270116, D-01171 Dresden, Germany

Modern electronic theory has provided a reliable theoretical procedure for finding total energies of crystalline materials for any configuration of atoms in the unit cell. Hence, we can look at epitaxial layers on substrats and perform total energy calculations for different geometries of layers in order to find metastable phases, that are locally stable against small perturbations.

Our calculations were done with the scalarrelativistic version of the full-potential local-orbital code FPLO. The method of fixed spin moment (FSM) was used to detect a possible magnetic ground state. We limit our discussion to crystals with body centered tetragonal (bct) Bravais lattice, and present results for palladium and cobalt. Both metals can be grown in a metastable but stress-free state on substrates, with a large misfit of up to 12 %.