Regensburg 2010 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 26: Poster Session
MM 26.78: Poster
Dienstag, 23. März 2010, 14:45–16:30, Poster C
Layer growth of perovskites: computing surface structure and energy barriers as a prerequisite for KMC calculations — •Petar Petrov1, Hannes Guhl1,2, and Wolfram Miller1 — 1Leibniz-Institut für Kristallzüchtung (IKZ), Max-Born-Str. 2, 12489 Berlin — 2Fritz-Haber-Institut der Max-Planck Gesellschaft, Faradayweg 4-6, 14195 Berlin
Growing smooth perovskite thin films is the basis of utilizing their
promising piezo- and ferroelectric properties in technical
applications. In order to understand the deposition processes on
atomistic scale kinetic Monte-Carlo (KMC) simulations have been
started [1]. However, the activation energies for the relevant surface
processes have to be provided by other calculations. The most accurate
source are density functional theory calculations, which we have
performed for oxygen and hydrogen atoms as well as for water molecules
(for oxygen see [2]). On the other hand, the complexity of the problem
involving the calculation of many energetic barriers prohibits an
in-depth DFT-study of the entire growth process. Therefore, we also
use force-field methods based on classical potentials in order to
obtain energy barriers for more complex situations within a reasonable
time. Potential parameters are adjusted to the results of the DFT
calculations and empirical data available in literature.
[1] Petar Petrov, Hannes Guhl and Wolfram Miller, phys. stat. sol. b
245 (2008), 2649
[2] Hannes Guhl, Wolfram Miller and Karsten Reuter, Surf. Sci. (2009) in press