Density Functional Study of Cubic to Rhombohedral Transition in $α$-AlF$_3$

Details Density Functional Study of Cubic to Rhombohedral Transition in $α$-AlF$_3$ Density Functional Study of Cubic to Rhombohedral Transition in $α$-AlF$_3$

2003-02-13

arxiv.org/abs/cond-mat/0302272v2

Physics

Condensed Matter

Materials Science

A 6-page manuscript with 4 figures and 4 tables

Scientific paper

10.1103/PhysRevB.69.054109

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 $T$=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, $\Gamma$-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.

Affiliated with

Also associated with

No associations

Rating

Density Functional Study of Cubic to Rhombohedral Transition in $α$-AlF$_3$ does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Density Functional Study of Cubic to Rhombohedral Transition in $α$-AlF$_3$, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density Functional Study of Cubic to Rhombohedral Transition in $α$-AlF$_3$ will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-332909