mp-3955-2/AlPO4/harm

Equation of state

../../_images/fig_bm5298.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10688.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14596.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10688.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210421.png

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

Summary

../../_images/fig_times18335.png

(a) Computation time