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

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

2009-07-15

arxiv.org/abs/0907.2697v1

Physics

Condensed Matter

Materials Science

7 pages including 5 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

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.

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