mp-13868-2/PdF4/harm

Equation of state

../../_images/fig_bm7518.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14985.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19349.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14984.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214602.png

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

Summary

../../_images/fig_times24824.png

(a) Computation time