c(4 × 2) and related structural units on the SrTiO3(001) surface: scanning tunneling microscopy, density functional theory, and atomic structure

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 titanat...

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Bibliographic Details
Published in:The Journal of chemical physics 2012-06, Vol.136 (21), p.214701-214701
Main Authors: Becerra-Toledo, A E, Marshall, M S J, Castell, M R, Marks, L D
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4719212