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

Yiing Rei Chen, Vasili Perebeinos, Philip B. Allen

研究成果: 雜誌貢獻期刊論文同行評審

12 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
文章編號054109
頁(從 - 到)541091-541096
頁數6
期刊Physical Review B - Condensed Matter and Materials Physics
69
發行號5
出版狀態已發佈 - 2004 二月 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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