C(4 × 2) and related structural units on the SrTiO 3(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure

A. E. Becerra-Toledo; M. S.J. Marshall; M. R. Castell; L. D. Marks

doi:10.1063/1.4719212

C(4 × 2) and related structural units on the SrTiO ₃(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure

A. E. Becerra-Toledo^*, M. S.J. Marshall, M. R. Castell, L. D. Marks

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

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.

Original language	English (US)
Article number	214701
Journal	Journal of Chemical Physics
Volume	136
Issue number	21
DOIs	https://doi.org/10.1063/1.4719212
State	Published - Jun 7 2012

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.4719212

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title = "C(4 × 2) and related structural units on the SrTiO 3(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure",

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.",

author = "Becerra-Toledo, {A. E.} and Marshall, {M. S.J.} and Castell, {M. R.} and Marks, {L. D.}",

note = "Funding Information: This research was supported by the National Science Foundation under Grant No. DMR-0906306.",

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AU - Marshall, M. S.J.

AU - Castell, M. R.

AU - Marks, L. D.

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