Density Functional Study of Cubic to Rhombohedral Transition in $\alpha$-AlF${}_3$

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

Under heating, $\alpha$-AlF${}_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the…