mp-14444/HfP2S6/harm

Harmonic properties

../../_images/fig_bandos_pr14810.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19179.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14810.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214428.png

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

Summary

../../_images/fig_times24584.png

(a) Computation time