mp-17307/K2Hg3Ge2Se8/harm

Harmonic properties

../../_images/fig_bandos_pr14243.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18641.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14243.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213871.png

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

Summary

../../_images/fig_times23799.png

(a) Computation time