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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 Miller11Leibniz-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

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