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Published July 15, 2007 | public
Journal Article Open

Atomic-scale structure of the SrTiO3(001)-c(6×2) reconstruction: Experiments and first-principles calculations

Abstract

The c(6×2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050 and 1100 °C in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6×2) obtained through a combination of results from transmission electron diffraction, surface x-ray diffraction, direct methods analysis, computational combinational screening, and density functional theory. As it is formed at high temperatures, the surface is complex and can be described as a short-range-ordered phase featuring microscopic domains composed of four main structural motifs. Additionally, nonperiodic TiO2 units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.

Additional Information

©2007 The American Physical Society (Received 27 January 2007; revised 15 May 2007; published 23 July 2007) C.H.L., K.R.P., and L.D.M. were supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy Office of Science Grant No. DE-FG02-03ER15457, and N.E. and O.W. were supported by the EMSI program of the National Science Foundation and the U.S. Department of Energy Office of Science Grant No. CHE-9810378, all at the Northwestern University Institute for Environmental Catalysis. A.v.d.W and M.A. were supported by the National Science Foundation under program NSF-MRSEC (DMR-00706097) and through TeraGrid computing resources provided by NCSA and SDSC. E.L. was supported by the National Science Foundation via Grant No. DMR-9214505. A.K. and J.Z. were supported by the German BMBF under Contracts Nos. 05SE8GUA5 and 05KS1GUC3. The work of A.v.d.W., N.E., E.L., and M. A. was performed while at Northwestern University, Department of Materials Science and Engineering. The work of O.W. was performed while at Northwestern University, Department of Physics and Astronomy. The work of A.K. was performed while at Max-Planck-Institute für Festkörperforschung.

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Additional details

Created:
August 22, 2023
Modified:
October 16, 2023