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

Phys. Rev. B 65, 184104 – Published 25 April 2002
N. D. Drummond and G. J. Ackland

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.

DOI: http://dx.doi.org/10.1103/PhysRevB.65.184104

  • Received 29 October 2001
  • Revised 30 January 2002
  • Published 25 April 2002

© 2002 The American Physical Society

Authors & Affiliations

N. D. Drummond and G. J. Ackland

  • Department of Physics and Astronomy, The University of Edinburgh, JCMB, The King’s Buildings, Edinburgh, United Kingdom

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