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Phys Rev Lett. 2011 Apr 29;106(17):176102. Epub 2011 Apr 29.

Vacant-site octahedral tilings on SrTiO(3) (001), the (sqrt[13]×sqrt[13])R33.7° surface, and related structures.

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Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, Illinois 60208, USA.


The structure of the SrTiO(3) (001) (sqrt[13]×sqrt[13])R33.7° surface reconstruction has been determined using transmission electron diffraction combined with direct methods and density functional theory. It has a TiO(2)-rich surface with a 2D tiling of edge or corner-sharing TiO(5)□ octahedra. Additionally, different arrangements of these octahedral units at the surface, dictated by local bond-valence sums, form 2D networks that can account for many ordered surface reconstructions as well as disordered glasslike structures consistent with the multitude of structures observed experimentally, and potentially other materials and interfaces.

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