mp-28130/NbP2S8/harm

Harmonic properties

../../_images/fig_bandos_pr11713.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15715.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11713.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211424.png

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

Summary

../../_images/fig_times19903.png

(a) Computation time