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    Computational study of LnGaO3 (Ln=La+Gd) perovskites

    19415_downloaded_stream_507.pdf (692.6Kb)
    Access Status
    Open access
    Authors
    Gale, Julian
    Senyshyn, A.
    Ehrenberg, H.
    Vasylechko, L.
    Bismayer, U.
    Date
    2005
    Type
    Journal Article
    
    Metadata
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    Citation
    Gale, Julian and Senyshyn, A. and Ehrenberg, H. and Vasylechko, L. and Bismayer, U.. 2005. Computational study of LnGaO3 (Ln=La+Gd) perovskites. Journal of Physics: Condensed Matter 17: 6217-6234.
    Source Title
    Journal of Physics: Condensed Matter
    DOI
    10.1088/0953-8984/17/39/008
    Additional URLs
    http://www.iop.org/EJ/journal/JPhysCM
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    (c) American Institute of Physics

    This article originally published in the Journal of Physics : Condensed Matter.

    Computational study of LnGaO3 (Ln=La+Gd) perovskite

    Gale, Julian and Senyshyn, A. and Ehrenberg, H. and Vasylechko, L. and Bismayer, U. (2005) 17:6217-6234.

    URI
    http://hdl.handle.net/20.500.11937/13569
    Collection
    • Curtin Research Publications
    Abstract

    Atomistic simulation techniques have been used to study the thermal properties of perovskite-type LnGaO3 (Ln = La-Gd). A set of interatomic potentials describing interatomic interactions in these compounds was developed and tested over a wide temperature range through utilizing free energyminimization.The predicted dielectric constants, thermal expansion coefficients, phonon density of states and its projections, heat capacity and entropy, elastic moduli, Gruneisen parameters, surface energies for main crystallographic directionsand Debye temperatures are in good agreement with the limited available experimental data. Perovskite-type LnGaO3 (Ln = La-Gd) compounds have been examined under conditions to which substrate materials are typically subjected. Only a narrow region in the phase diagram of LnGaO3 (Ln = La-Gd) and their solid solutions is recommended for use in substrate applications.

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