mp-769218/NiP2S6/harm

Harmonic properties

../../_images/fig_bandos_pr2653.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3219.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2653.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22474.png

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

Summary

../../_images/fig_times4421.png

(a) Computation time