mp-554216/K3BiP2S8/harm

Harmonic properties

../../_images/fig_bandos_pr8938.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12607.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8938.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28699.png

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

Summary

../../_images/fig_times15669.png

(a) Computation time