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    Ground state structure of BaZrO3: a comparative first-principles study

    118989_11400_The ground state structure of BaZrO3.pdf (163.8Kb)
    Access Status
    Open access
    Authors
    Bilic, Ante
    Gale, Julian
    Date
    2009
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Bilic, Ante and Gale, Julian. 2009. Ground state structure of BaZrO3: a comparative first-principles study. Physical Review B. 79 (17): pp. 174107-1;174107-9.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.79.174107
    ISSN
    10980121
    Faculty
    School of Science
    Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    Copyright ©2009 The American Physical Society

    The Journal's website is available at: http://prb.aps.org/

    URI
    http://hdl.handle.net/20.500.11937/10030
    Collection
    • Curtin Research Publications
    Abstract

    First-principles calculations, based on density-functional theory, are exploited to investigate the nature of the ground-state structure of barium zirconate. The experimentally observed simple-cubic structure is found to be dynamically unstable against an antiferrodistortive transformation. This instability manifests itself through imaginary frequency modes along the whole R-M edge of the Brillouin zone. The computations predict an orthorhombic crystal structure of the material, only slightly distorted from the cubic lattice, with an eight times larger unit cell and alternate ZrO6 octahedra slightly rotated in opposite directions around the Cartesian axes. The apparent disagreement with some of the previous first-principles results regarding the nature of the ground-state structure is considered in detail. The neglect of the barium 5s2 and 5p6 electrons in the valence configuration of Ba is found to be responsible for the previously reported erroneous results.

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