mp-1019510/AlPO4/harm

Harmonic properties

../../_images/fig_bandos_pr50.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos49.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo50.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc249.png

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

Summary

../../_images/fig_times85.png

(a) Computation time