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

C. H. Lanier^1,2, A. van de Walle³, N. Erdman⁴, E. Landree⁵, O. Warschkow⁶, A. Kazimirov⁷, K. R. Poeppelmeier^2,8, J. Zegenhagen^9,10, M. Asta¹¹, and L. D. Marks^1,2
1Department 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