mp-560151-2/AlPO4/harm

Equation of state

../../_images/fig_bm4018.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7765.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10904.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7765.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27528.png

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

Summary

../../_images/fig_times13706.png

(a) Computation time