mp-558349/Ba5P3ClO12/harm

Harmonic properties

../../_images/fig_bandos_pr8003.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11256.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8003.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27765.png

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

Summary

../../_images/fig_times14113.png

(a) Computation time