Surface Structures of SrTiO3 (001): A TiO2-rich Reconstruction with a c(4 × 2) Unit Cell
- 24 July 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 125 (33), 10050-10056
- https://doi.org/10.1021/ja034933h
Abstract
We report the solution of the c(4 × 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 × 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 SrTiO3 (001) and, possibly, other perovskites in general.Keywords
This publication has 43 references indexed in Scilit:
- Surface Structure ofPhysical Review Letters, 2001
- Structural relaxation and longitudinal dipole moment ofsurfacesPhysical Review B, 2000
- Determination and Refinement of theSurface StructurePhysical Review Letters, 1998
- A density-matrix divide-and-conquer approach for electronic structure calculations of large moleculesThe Journal of Chemical Physics, 1995
- Norm-conserving and ultrasoft pseudopotentials for first-row and transition elementsJournal of Physics: Condensed Matter, 1994
- Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B, 1994
- Structure of Si(100)-(2×1) surface using UHV transmission electron diffractionPhysical Review Letters, 1993
- Direct calculation of electron density in density-functional theoryPhysical Review Letters, 1991
- Brillouin-zone integration by Fourier quadrature: Special points for superlattice and supercell calculationsPhysical Review B, 1989
- Comparison of Several Exchange Potentials for Electrons in theIonPhysical Review B, 1969