Surface structures of SrTiO3 (001): A TiO2-rich reconstruction with a c(4 x 2) unit cell

Natasha Erdman; Oliver Warschkow; Mark Asta; Kenneth R. Poeppelmeier; Donald E. Ellis; Laurence D. Marks

doi:10.1021/ja034933h

Surface structures of SrTiO₃ (001): A TiO₂-rich reconstruction with a c(4 x 2) unit cell

Natasha Erdman, Oliver Warschkow, Mark Asta, Kenneth R. Poeppelmeier, Donald E. Ellis, Laurence D. Marks^*

^*Corresponding author for this work

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

112 Scopus citations

Abstract

We report the solution of the c(4 x 2) reconstruction of SrTiO₃ (001), obtained through a combination of high-resolution transmission electron microscopy, direct methods analysis, and density functional theory. The structure is characterized by a single overlayer of TiO₂ stoichiometry in which TiO₅ polyhedra are arranged into edge-shared structures, in contrast to the corner-shared TiO₆ polyhedra in bulk. This structural pattern is similar to that reported by us earlier for the (2 x 1) reconstruction of the same crystal face formed at higher temperature. We discuss probable mechanisms of surface stabilization as revealed by these two solutions which are likely to apply to other reconstructions of SrTiO ₃ (001) and, possibly, other perovskites in general.

Original language	English (US)
Pages (from-to)	10050-10056
Number of pages	7
Journal	Journal of the American Chemical Society
Volume	125
Issue number	33
DOIs	https://doi.org/10.1021/ja034933h
State	Published - Aug 20 2003

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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abstract = "We report the solution of the c(4 x 2) reconstruction of SrTiO3 (001), obtained through a combination of high-resolution transmission electron microscopy, direct methods analysis, and density functional theory. The structure is characterized by a single overlayer of TiO2 stoichiometry in which TiO5 polyhedra are arranged into edge-shared structures, in contrast to the corner-shared TiO6 polyhedra in bulk. This structural pattern is similar to that reported by us earlier for the (2 x 1) reconstruction of the same crystal face formed at higher temperature. We discuss probable mechanisms of surface stabilization as revealed by these two solutions which are likely to apply to other reconstructions of SrTiO 3 (001) and, possibly, other perovskites in general.",

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AU - Poeppelmeier, Kenneth R.

AU - Ellis, Donald E.

AU - Marks, Laurence D.

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