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

Lanier, C. H. and van de Walle, A. and Erdman, N. and Landree, E. and Warschkow, O. and Kazimirov, A. and Poeppelmeier, K. R. and Zegenhagen, J. and Asta, M. and Marks, L. D. (2007) Atomic-scale structure of the SrTiO3(001)-c(6×2) reconstruction: Experiments and first-principles calculations. Physical Review B, 76 (4). Art. No. 045421. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:LANprb07

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.76.045421DOIUNSPECIFIED
ORCID:
AuthorORCID
van de Walle, A.0000-0002-3415-1494
Asta, M.0000-0002-8968-321X
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.
Subject Keywords:strontium compounds; surface reconstruction; oxidation; annealing; transmission electron microscopy; X-ray diffraction; density functional theory; ab initio calculations; short-range order; high-temperature effects
Issue or Number:4
Record Number:CaltechAUTHORS:LANprb07
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:LANprb07
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8493
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:15 Aug 2007
Last Modified:09 Mar 2020 13:19

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