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

28 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
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

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Keywords

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

ASJC Scopus subject areas

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

Cite this

Lin, Y., Becerra-Toledo, A. E., Silly, F., Poeppelmeier, K. R., Castell, M. R., & Marks, L. D. (2011). The (2 × 2) reconstructions on the SrTiO₃ (001) surface: A combined scanning tunneling microscopy and density functional theory study. Surface Science, 605(17-18). https://doi.org/10.1016/j.susc.2011.06.001

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Access to Document

10.1016/j.susc.2011.06.001