mp-13946/Rb2ZrF6/harm

Harmonic properties

../../_images/fig_bandos_pr14997.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19354.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14996.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214614.png

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

Summary

../../_images/fig_times24836.png

(a) Computation time