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The atomistic structures of MgO/SrTiO3(001) and BaO/SrTiO3(001) using simulated amorphization and recrystallization

Sayle, D.C., Watson, G.W. (2001) The atomistic structures of MgO/SrTiO3(001) and BaO/SrTiO3(001) using simulated amorphization and recrystallization. Journal of Physical Chemistry B, 105 (23). pp. 5506-5514. ISSN 10895647 (ISSN). (doi:10.1021/jp0034325) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46819)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
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Abstract

Large-scale atomistic simulations of oxide interfaces have been performed where the thin film is forced to undergo a controlled amorphous transition prior to recrystallizing. The MO/SrTiO3(001) (M = Ba or Mg) systems explored using this simulation technique demonstrate markedly different structural characteristics owing to the difference in lattice parameter associated with each system. In particular regions of SrTiO3(001) (TiO2 terminated) supported MgO undergo a transformation into a pseudohexagonal type structure, reducing the lattice misfit from +7.4% to ca. -0.5 to -4%, whereas the +34% lattice misfit associated with the BaO/SrTiO3 system is reduced to -0.3% via a 45° rotation of the BaO with respect to the underlying SrTiO3. Moreover, the plane exposed by the SrTiO3(001) support (either SrO or TiO2) exacts a critical influence on the structure of the thin film. In particular, BaO, when supported on a TiO2 terminated SrTiO3, comprises a high concentration of dislocations. Conversely, for the analogous SrO terminated system no dislocations are present within the thin film.

Item Type: Article
DOI/Identification number: 10.1021/jp0034325
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J Phys Chem B [Field not mapped to EPrints] AD - Department of Environmental and Ordnance Systems, Cranfield University, Royal Military College of Science, Shrivenham, Swindon, SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, Trinity College, Dublin 2, Ireland [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Atomistic structures, Barium oxide, Simulated amorphization, Strontium titanate, Amorphization, Association reactions, Barium compounds, Computer simulation, Crystal lattices, Crystallization, Dislocations (crystals), Interfaces (materials), Lattice constants, Magnesia, Phase transitions, Strontium compounds, Crystal atomic structure
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 09 Mar 2015 16:40 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46819 (The current URI for this page, for reference purposes)

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