mp-5331/AlPO4/harm

Harmonic properties

../../_images/fig_bandos_pr9942.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13866.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9942.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29695.png

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

Summary

../../_images/fig_times17275.png

(a) Computation time