Berlin 2008 – scientific programme

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SYMS: Symposium Modern developments in multiphysics materials simulations

SYMS 2: Modern developments in multiphysics materials simulations II - Poster (joined by SYEC posters)

SYMS 2.1: Poster

Thursday, February 28, 2008, 18:30–19:30, Poster F

KMC studies for epitaxial growth of perovskites — Petar Petrov and •Wolfram Miller — Institut für Kristallzüchtung (IKZ), Max-Born-Str. 2, 12489 Berlin

Epitaxial layers of perovskites are of great intererest because of their piezo- and ferroelectric properties. For exploiting these properties a higher quality of the layers is needed, which requires a better understanding of the growth kinetics. For an understanding on atomic level we have developed a kinetic Monte-Carlo (KMC) method, which take into account the perovskite structure. In a first step we have studied the dynamics of the rather complex system. The mobility of oxygen and metal atoms on the surface is strongly effected by the local structure. We have performed computations with given coverage and without adsorption in order to study the surface diffusion in more detail and to obtain an effective diffusion coefficient, which might be used in a coarse-grained continuum calculation. In studies on the adsorption and growth dynamics we investigated the efficiency of adsorption and the growth velocity as a function of the ratio flux of metal/flux of oxygen.