mp-532680-2/Ba6CdAg2Sn4S16/harm

Equation of state

../../_images/fig_bm4818.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9667.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13519.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9667.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29428.png

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

Summary

../../_images/fig_times16816.png

(a) Computation time