mp-17905/Cs2Hg6S7/harm

Harmonic properties

../../_images/fig_bandos_pr14063.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18446.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14063.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213691.png

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

Summary

../../_images/fig_times23527.png

(a) Computation time