mp-4809-2/Ga2HgS4/harm

Equation of state

../../_images/fig_bm5090.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10143.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14092.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10143.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29895.png

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

Summary

../../_images/fig_times17583.png

(a) Computation time