Phys. Rev. B 76, 045421 (2007) [9 pages]
Atomic-scale structure of the SrTiO3(001)-c(6×2) reconstruction: Experiments and first-principles calculations
Abstract
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C. H. Lanier, 1,2 A. van de Walle, 3 N. Erdman, 4 E. Landree, 5 O. Warschkow, 6 A. Kazimirov, 7 K. R. Poeppelmeier, 2,8 J. Zegenhagen, 9,10 M. Asta, 11 and L. D. Marks1,21Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA
2Institute for Catalysis in Energy Processes, Northwestern University, Evanston, Illinois 60208, USA
3Engineering and Applied Science Division, California Institute of Technology, Pasadena, California 91125, USA
4JEOL USA, Inc., 11 Dearborn Road, Peabody, Massachusetts 01960, USA
5RAND Corporation, Arlington, Virginia 22202, USA
6School of Physics, The University of Sydney, Sydney, New South Wales 2026, Australia
7Cornell High Energy Synchrotron Source, Ithaca, New York 14953, USA
8Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA
9Max-Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
10European Synchrotron Radiation Facility (ESRF), Boîte Postale 220, F-39043 Grenoble, France
11Chemical Engineering and Materials Science Department, University of California at Davis, Davis, California 95616, USA
Received 27 January 2007; revised 15 May 2007; published 23 July 2007
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.
©2007 The American Physical Society
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