mp-2452-2/P2O5/harm

Equation of state

../../_images/fig_bm6604.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13209.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17599.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13209.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212865.png

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

Summary

../../_images/fig_times22295.png

(a) Computation time