mp-15148/K4Nb2S11/harm

Harmonic properties

../../_images/fig_bandos_pr14601.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18980.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14601.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214220.png

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

Summary

../../_images/fig_times24299.png

(a) Computation time