mp-29927/Pb7Br2F12/harm

Harmonic properties

../../_images/fig_bandos_pr11040.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14959.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11040.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210764.png

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

Summary

../../_images/fig_times18853.png

(a) Computation time