mp-3589-2/BPO4/harm

Equation of state

../../_images/fig_bm5386.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10955.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14863.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10955.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210680.png

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

Summary

../../_images/fig_times18722.png

(a) Computation time