mp-23418-2/Hg3S2Cl2/harm

Harmonic properties

../../_images/fig_bandos_pr12671.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17049.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12671.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212368.png

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

Summary

../../_images/fig_times21519.png

(a) Computation time