mp-14444-2/HfP2S6/harm

Equation of state

../../_images/fig_bm7411.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14811.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19180.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14811.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214429.png

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

Summary

../../_images/fig_times24585.png

(a) Computation time