Regensburg 2010 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 43: Materials Design I

MM 43.4: Talk

Wednesday, March 24, 2010, 15:30–15:45, H5

Epitaxial Bain Path in Transition Metals — •Stephan Schönecker, Manuel Richter, Klaus Koepernik, and Helmut Eschrig — IFW Dresden, Helmholtzstrasse 20, 01069 Dresden, Germany

Epitaxial films grown pseudomorphically on substrates provide a way to stabilise non-equilibrium structures of materials. Obviously, there always is a certain lattice misfit between substrate and film material in its bulk equlilibrium structure. In the pseudomorphic regime, this misfit can either lead to the growth of films in a strained bulk structure or even yield structures that are not stable in the bulk. Large misfits do not necessarily imply large lateral stress. Theory can help to predict e.g. geometry, stress and magnetic properties of pseusomorphically grown metal films. In this work, we considered the fcc-bcc epitaxial Bain path (see Marcus et al., PRB 66, 064111 (2002)) of 3d, 4d, and 5d transition metals, which provides a reasonable description of tetragonally distorted films on substrates. We carried out density functional calculations in the implementation of the full potential local orbital program package FPLO (www.fplo.de). Emphasis is put on similarities among the transition metals.