mp-1025509/ZrZnF6/harm

Harmonic properties

../../_images/fig_bandos_pr17166.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21548.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17165.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216707.png

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

Summary

../../_images/fig_times27997.png

(a) Computation time