mp-12011/KTbGeS4/harm

Equation of state

../../_images/fig_bm7587.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15544.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19949.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15543.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215139.png

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

Summary

../../_images/fig_times25695.png

(a) Computation time