mp-2447-2/P4Se5/harm

Equation of state

../../_images/fig_bm6603.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13207.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17597.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13207.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212863.png

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

Summary

../../_images/fig_times22293.png

(a) Computation time