Atomic-scale structure of the $\mathrm{Sr}\mathrm{Ti}{\mathrm{O}}_{3}(001)\text{\ensuremath{-}}c(6\ifmmode\times\else\texttimes\fi{}2)$ reconstruction: Experiments and first-principles calculations

Atomic-scale structure of the $Sr Ti O_{3} (001) − c (6 \times 2)$ reconstruction: Experiments and first-principles calculations

C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, and L. D. Marks

Phys. Rev. B 76, 045421 – Published 23 July 2007

Abstract

The $c (6 \times 2)$ is a reconstruction of the $Sr Ti O_{3} (001)$ surface that is formed between 1050 and $1100 ° C$ in oxidizing annealing conditions. This work proposes a model for the atomic structure for the $c (6 \times 2)$ 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 $Ti O_{2}$ units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.

Received 27 January 2007

DOI:https://doi.org/10.1103/PhysRevB.76.045421

Authors & Affiliations

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

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Vol. 76, Iss. 4 — 15 July 2007

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Physical Review B

covering condensed matter and materials physics

Atomic-scale structure of the $Sr Ti O_{3} (001) − c (6 \times 2)$ reconstruction: Experiments and first-principles calculations

C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, and L. D. Marks

Phys. Rev. B 76, 045421 – Published 23 July 2007

Abstract

Authors & Affiliations

Article Text (Subscription Required)

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Physical Review B

covering condensed matter and materials physics

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

C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, and L. D. Marks

Phys. Rev. B 76, 045421 – Published 23 July 2007

Abstract

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Atomic-scale structure of the $Sr Ti O_{3} (001) − c (6 \times 2)$ reconstruction: Experiments and first-principles calculations