mp-675771/AlPO4/harm

Harmonic properties

../../_images/fig_bandos_pr5261.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7516.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5261.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25066.png

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

Summary

../../_images/fig_times9466.png

(a) Computation time