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

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Article number184104
<mark>Journal publication date</mark>25/04/2002
<mark>Journal</mark>Physical Review B
Issue number18
Number of pages14
<mark>Original language</mark>English


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.

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© 2002 The American Physical Society