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Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials

Drummond, Neil and Ackland, G. J. (2002) Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. Physical Review B, 65 (18). ISSN 1550-235X

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    Abstract

    We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.

    Item Type: Article
    Journal or Publication Title: Physical Review B
    Additional Information: © 2002 The American Physical Society
    Subjects: Q Science > QC Physics
    Departments: Faculty of Science and Technology > Physics
    ID Code: 55621
    Deposited By: ep_importer_pure
    Deposited On: 10 Jul 2012 10:13
    Refereed?: Yes
    Published?: Published
    Last Modified: 09 Apr 2014 23:45
    Identification Number:
    URI: http://eprints.lancs.ac.uk/id/eprint/55621

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