Density-functional study of the cubic-to-rhombohedral transition in α-AIF3

Yiing Rei Chen*, Vasili Perebeinos, Philip B. Allen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Under heating, α-AIF3 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
Article number054109
Pages (from-to)541091-541096
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number5
Publication statusPublished - 2004 Feb
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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