Oxygen adatoms at SrTiO3(0 0 1): A density-functional theory study |
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Authors: | Hannes Guhl Wolfram Miller Karsten Reuter |
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Institution: | 1. Leibniz Institut für Kristallzüchtung, Max-Born-Str. 2, D-12489 Berlin, Germany;2. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany |
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Abstract: | We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(0 0 1) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a peroxide-type molecular species. This gives rise to a non-trivial topology of the potential energy surface for lateral adatom motion, with the most stable adsorption site not corresponding to the one expected from a continuation of the perovskite lattice. With computed modest diffusion barriers below 1 eV, it is rather the overall too weak binding at both regular SrTiO3(0 0 1) terminations that could be a critical factor for oxide film growth applications. |
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