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1.
J Chem Phys ; 136(21): 214701, 2012 Jun 07.
Article in English | MEDLINE | ID: mdl-22697560

ABSTRACT

Density functional theory is used to simulate high-bias, constant-current scanning tunneling micrographs for direct comparison with experimental images. Coupled to previous spectroscopic data, these simulations are used to determine the atomic structure of Ti-rich nanostructures on strontium titanate (001) surfaces. These nanostructures have three consecutive TiO(x) surface layers and exploit the distinctive structural motif of the c(4 × 2) reconstruction as their main building block. A structural model of a characteristic triline defect is also proposed.

2.
Phys Rev Lett ; 106(17): 176102, 2011 Apr 29.
Article in English | MEDLINE | ID: mdl-21635052

ABSTRACT

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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