mp-1103295/AlF3/harm

Harmonic properties

../../_images/fig_bandos_pr16571.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16570.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc216146.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27115.png

(a) Computation time