TY - JOUR
T1 - Density-functional study of the cubic-to-rhombohedral transition in α-AlF3
AU - Chen, Yiing Rei
AU - Perebeinos, Vasili
AU - Allen, Philip B.
PY - 2004/2/20
Y1 - 2004/2/20
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84867230822&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84867230822&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.69.054109
DO - 10.1103/PhysRevB.69.054109
M3 - Article
AN - SCOPUS:84867230822
SN - 1098-0121
VL - 69
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 5
ER -