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

Details quasiharmonic equations of state for dynamically-stabilized soft-mode materials quasiharmonic equations of state for dynamically-stabilized soft-mode materials

2002-03-29

arxiv.org/abs/cond-mat/0204005v1

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1103/PhysRevB.65.184104

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. We predict the existence of a B1--B2 phase transition at high pressures and temperatures.

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