Lattice dynamics of solid xenon under pressure.
We use density-functional perturbation theory to obtain the phonon spectrum of fcc xenon under pressure. Thermodynamic properties obtained within the quasiharmonic approximation are in fair to good agreement with experiment at zero pressure. The transition pressure from the fcc to hcp phase is predicted to occur at 5 GPa. The fcc structure is found to be dynamically stable up to a pressure of 100 GPa, beyond which the phonon modes at the X and L symmetry points soften. We attribute the observed sluggish kinetics of the fcc-hcp transition to the small energy difference between the phases as well as to the high dynamical stability of the fcc phase.
Dewhurst
J K
JK
Condensed Matter Theory Group, Department of Physics, Uppsala University, BOX 530, S-751 21, Uppsala, Sweden.
Ahuja
R
R
Li
S
S
Johansson
B
B