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

N.D. Drummond, G.J. Ackland

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Article number184104
Number of pages14
JournalPhysical review B: Condensed matter and materials physics
Volume65
DOIs
Publication statusPublished - 2002

Keywords

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

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