mp-1189427/ZrC8N2Cl6/harm

Harmonic properties

../../_images/fig_bandos_pr15920.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20329.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15919.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215515.png

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

Summary

../../_images/fig_times26222.png

(a) Computation time