Density-functional study of the cubic-to-rhombohedral transition in α-AlF3

Yiing Rei Chen, Vasili Perebeinos, Philip B. Allen

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Under heating, α-AlF3 undergoes a structural phase transition from rhombohedral to cubic at temperature T around 730 K. The density-functional method is used to examine the T = 0 energy surface in the structural parameter space, and finds the minimum in good agreement with the observed rhombohedral structure. The energy surface and electronic wave functions at the minimum are then used to calculate properties including density of states, Γ-point phonon modes, and the dielectric function. The dipole formed at each fluorine ion in the low-temperature phase is also calculated, and is used in a classical electrostatic picture to examine possible antiferroelectric aspects of this phase transition.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number5
DOIs
Publication statusPublished - 2004 Feb 20
Externally publishedYes

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Interfacial energy
Phase transitions
Fluorine
Wave functions
surface waves
surface energy
fluorine
Electrostatics
wave functions
Ions
electrostatics
dipoles
Heating
Temperature
heating
electronics
ions
temperature
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Density-functional study of the cubic-to-rhombohedral transition in α-AlF3 . / Chen, Yiing Rei; Perebeinos, Vasili; Allen, Philip B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 69, No. 5, 20.02.2004.

Research output: Contribution to journalArticle

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