mp-560151/AlPO4/harm

Harmonic properties

../../_images/fig_bandos_pr7764.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10903.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7764.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27527.png

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

Summary

../../_images/fig_times13705.png

(a) Computation time