mp-542096-2/CrPS4/harm

Equation of state

../../_images/fig_bm4665.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9291.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13016.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9291.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29053.png

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

Summary

../../_images/fig_times16185.png

(a) Computation time