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

J Am Chem Soc. 2003 Aug 20;125(33):10050-6. doi: 10.1021/ja034933h.

Authors

Natasha Erdman¹, Oliver Warschkow, Mark Asta, Kenneth R Poeppelmeier, Donald E Ellis, Laurence D Marks

Affiliation

¹ Department of Materials Science and Engineering, Institute for Environmental Catalysis, Northwestern University, Evanston, IL 60208-3108, USA.

PMID: 12914468
DOI: 10.1021/ja034933h

Abstract

We report the solution of the c(4 x 2) reconstruction of SrTiO(3) (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 TiO(2) stoichiometry in which TiO(5) polyhedra are arranged into edge-shared structures, in contrast to the corner-shared TiO(6) 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.