mp-555172-2/K3Nd3P4S16/harm

Harmonic properties

../../_images/fig_bandos_pr8862.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12492.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8862.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28623.png

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

Summary

../../_images/fig_times15543.png

(a) Computation time