mp-17307-2/K2Hg3Ge2Se8/harm

Equation of state

../../_images/fig_bm7135.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14244.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18642.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14244.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213872.png

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

Summary

../../_images/fig_times23800.png

(a) Computation time