mp-30311/Zn3P2S8/harm

Harmonic properties

../../_images/fig_bandos_pr11101.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15056.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11101.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210823.png

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

Summary

../../_images/fig_times18983.png

(a) Computation time