mp-532680/Ba6CdAg2Sn4S16/harm

Harmonic properties

../../_images/fig_bandos_pr9666.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13518.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9666.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3860.png

(a) Grüneisen parameters

../../_images/fig_gruneisen3860.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc29427.png

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

Summary

../../_images/fig_times16815.png

(a) Computation time