mp-20817-2/GePtSe/harm

Equation of state

../../_images/fig_bm6746.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13505.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17868.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13505.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213140.png

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

Summary

../../_images/fig_times22721.png

(a) Computation time