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

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http://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.184104
Original languageEnglish
Article number184104
Number of pages14
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume65
DOIs
Publication statusPublished - 2002

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.

    Research areas

  • MOLECULAR-DYNAMICS, MGSIO3 PEROVSKITE, LATTICE-DYNAMICS, PHASE-TRANSITIONS, FIRST-PRINCIPLES, MAGNESIUM-OXIDE, LOWER MANTLE, PSEUDOPOTENTIALS, SIMULATIONS, PHONONS

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