mp-989591/K2BrCl6F/harm

Harmonic properties

../../_images/fig_bandos_pr842.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos748.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo842.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2739.png

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

Summary

../../_images/fig_times1247.png

(a) Computation time