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

Yiing Rei Chen, Vasili Perebeinos, Philip B. Allen

研究成果: 雜誌貢獻文章

2 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
期刊Physical Review B - Condensed Matter and Materials Physics
69
發行號5
DOIs
出版狀態已發佈 - 2004 二月 20

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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