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          Institute: MPI für Festkörperforschung     Collection: FKF Publikationen 2007     Display Documents



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ID: 338698.0, MPI für Festkörperforschung / FKF Publikationen 2007
Atomic-scale structure of the SrTiO3(001)-c(6x2) reconstruction: Experiments and first-principles calculations
Authors:Lanier, C. H.; van de Walle, A.; Erdman, N.; Landree, E.; Warschkow, O.; Kazimirov, A.; Poeppelmeier, K. R.; Zegenhagen, J.; Asta, M.; Marks, L. D.
Language:English
Date of Publication (YYYY-MM-DD):2007
Title of Journal:Physical Review B
Volume:76
Issue / Number:4
Sequence Number of Article:045421
Review Status:Peer-review
Audience:Not Specified
Abstract / Description:The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050 and 1100 degrees C in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) 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.
External Publication Status:published
Document Type:Article
Communicated by:Michaela Asen-Palmer
Affiliations:MPI für Festkörperforschung
External Affiliations:NW Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.; NW Univ, Inst Catalysis Energy Proc, Evanston, IL 60208 USA.; CALTECH, Engn & Appl Sci Div, Pasadena, CA 91125 USA.; JEOL USA Inc, Peabody, MA 01960 USA.; RAND Corp, Arlington, VA 22202 USA.; Univ Sydney, Sch Phys, Sydney, NSW 2026, Australia.; Cornell High Energy Synchrotron Source, Ithaca, NY 14953 USA.; NW Univ, Dept Chem, Evanston, IL 60208 USA.; Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany.; European Synchrotron Radiat Facil, F-39043 Grenoble, France.; Univ Calif Davis, Chem Engn & Mat Sci Dept, Davis, CA 95616 USA.
Identifiers:ISI:000248540000115 [ID No:1]
ISSN:1098-0121 [ID No:2]
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