The (2 × 2) reconstructions on the SrTiO3 (001) surface: A combined scanning tunneling microscopy and density functional theory study

Yuyuan Lin; Andres E. Becerra-Toledo; Fabien Silly; Kenneth R. Poeppelmeier; Martin R. Castell; Laurence D. Marks

doi:10.1016/j.susc.2011.06.001

The (2 × 2) reconstructions on the SrTiO₃ (001) surface: A combined scanning tunneling microscopy and density functional theory study

Yuyuan Lin, Andres E. Becerra-Toledo, Fabien Silly, Kenneth R. Poeppelmeier, Martin R. Castell, Laurence D. Marks

Northwestern University

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

32 Citations (Scopus)

Abstract

Scanning tunneling microscopy study showed that the (2 × 2) reconstruction on the (001) surface of SrTiO₃ should have a surface structure with a 4-fold symmetry. The previously proposed solution for the (2 × 2) reconstruction with the p2gm symmetry only has a 2-fold symmetry. In this study density functional theory study was carried out to propose a possible surface structure with the p4mm surface symmetry which matches the scanning tunneling microscopy images and suggests that two different (2 × 2) surface structures exist. The formation of the (2 × 2) reconstruction with the p4mm symmetry may be due to the kinetics as it has slightly higher surface energy than the one with the p2gm symmetry.

Original language	English
Pages (from-to)	L51-L55
Journal	Surface Science
Volume	605
Issue number	17-18
DOIs	https://doi.org/10.1016/j.susc.2011.06.001
Publication status	Published - Sep 2011

Keywords

Density functional theory
Scanning tunneling microscopy
Simulation
Strontium titanate
Surface reconstruction
Surface structure

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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The (2 × 2) reconstructions on the SrTiO₃ (001) surface : A combined scanning tunneling microscopy and density functional theory study. / Lin, Yuyuan; Becerra-Toledo, Andres E.; Silly, Fabien; Poeppelmeier, Kenneth R.; Castell, Martin R.; Marks, Laurence D.

In: Surface Science, Vol. 605, No. 17-18, 09.2011, p. L51-L55.

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

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abstract = "Scanning tunneling microscopy study showed that the (2 × 2) reconstruction on the (001) surface of SrTiO3 should have a surface structure with a 4-fold symmetry. The previously proposed solution for the (2 × 2) reconstruction with the p2gm symmetry only has a 2-fold symmetry. In this study density functional theory study was carried out to propose a possible surface structure with the p4mm surface symmetry which matches the scanning tunneling microscopy images and suggests that two different (2 × 2) surface structures exist. The formation of the (2 × 2) reconstruction with the p4mm symmetry may be due to the kinetics as it has slightly higher surface energy than the one with the p2gm symmetry.",

keywords = "Density functional theory, Scanning tunneling microscopy, Simulation, Strontium titanate, Surface reconstruction, Surface structure",

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note = "Funding Information: We acknowledge funding from the Northwestern University Institute for Catalysis in Energy Processes (ICEP) on grant number DOE DE-FG02-03-ER15457 (YL) and DOE grant number DOE DE-FG02-01ER45945 (AEB). ",

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