Oxygen adatoms at SrTiO3(001): A density-functional theory study

We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) 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-tr...

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Bibliographic Details
Published in:arXiv.org 2009-07
Main Authors: Guhl, Hannes, Miller, Wolfram, Reuter, Karten
Format: Article
Language:English
Subjects:
Adatoms
Adsorbates
Density functional theory
Diffusion barriers
Electronic structure
Film growth
Oxide coatings
Oxygen
Perovskites
Potential energy
Strontium titanates
Topology
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Summary:We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) 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(001) terminations that could be a critical factor for oxide film growth applications.
ISSN:2331-8422
DOI:10.48550/arxiv.0907.2697