mp-11634/KSmGeSe4/harm

Equation of state

../../_images/fig_bm7781.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16818.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21130.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16817.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216373.png

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

Summary

../../_images/fig_times27441.png

(a) Computation time