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    Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom

    148073_25251_Ab initio study of electronic structures of BaMoO4 crystals.pdf (401.4Kb)
    Access Status
    Open access
    Authors
    Zhao, H.
    Zhang, Feiwu
    Guo, X.
    Zhang, Q.
    Liu, T.
    Date
    2010
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Zhao, Hua and Zhang, Feiwu and Guo, Xiaofeng and Zhang, Qiren and Liu, Tingyu. 2010. Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom. Journal of Physics and Chemistry of Solids. 71 (12): pp. 1639-1643.
    Source Title
    Journal of Physics and Chemistry of Solids
    DOI
    10.1016/j.jpcs.2010.08.013
    ISSN
    00223697
    Faculty
    Nanochemistry Research Institute (NRI)
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    The link to the journal’s home page is http://www.elsevier.com/wps/find/journaldescription.cws_home/229/description#description. Copyright © 2010 Elsevier B.V. All rights reserved

    URI
    http://hdl.handle.net/20.500.11937/47659
    Collection
    • Curtin Research Publications
    Abstract

    The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated results reveal that the interstitial oxygen atom situated at two different interstitial sites would combine with formal lattice oxygen ions forming molecular ions in two different ways, and the interstitial oxygenatom would cause visible range absorption band peaked at about 320nm.

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