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.
@article{arxiv.0907.2697,
title = {Oxygen adatoms at SrTiO3(001): A density-functional theory study},
author = {Hannes Guhl and Wolfram Miller and Karten Reuter},
journal= {arXiv preprint arXiv:0907.2697},
year = {2015}
}
Comments
7 pages including 5 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html