mp-17792-2/K2Hg3Ge2S8/harm

Equation of state

../../_images/fig_bm7020.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14019.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18405.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14019.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213647.png

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

Summary

../../_images/fig_times23464.png

(a) Computation time