mp-554935/Pr8Sb2S15/harm

Harmonic properties

../../_images/fig_bandos_pr8800.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12395.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8800.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28561.png

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

Summary

../../_images/fig_times15432.png

(a) Computation time