High-pressure properties of Na 3ClO anti-perovskite from first principles: An exploratory study

Andrew Chizmeshya, O. F. Sankey, P. F. McMillan

    Research output: Chapter in Book/Report/Conference proceedingConference contribution


    We present the results of an exploratory theoretical study of Na 3ClO in the anti-perovskite structure. The FLAPW method is used to calculate the static lattice properties, pressure equation of state, and the ferroic F lu phonon frequencies in the cubic Pm3m phase. We also compute the compression behavior of NaCl and Na 2O and find that the lattice energy of Na 3ClO at ambient pressure (static lattice) is only marginally larger than of products, in agreement with experiment. However, detailed calculations reveal M- and R-point phonon instabilities in the ideal cubic phase and suggest the existence of lower symmetry structure involving slight rotations of ONa 6 octahedra.

    Original languageEnglish (US)
    Title of host publicationMaterials Research Society Symposium - Proceedings
    EditorsN.M. Rodrigues, S.L. Soled, J. Hrbek
    Number of pages6
    StatePublished - 1998
    EventProceedings of the 1997 MRS Fall Symposium - Boston, MA, USA
    Duration: Dec 2 1997Dec 4 1997


    OtherProceedings of the 1997 MRS Fall Symposium
    CityBoston, MA, USA

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials


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