mp-29062/ThZr2F12/harm

Harmonic properties

../../_images/fig_bandos_pr11381.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15370.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11381.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211097.png

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

Summary

../../_images/fig_times19416.png

(a) Computation time