mp-27824/PICl6/harm

Harmonic properties

../../_images/fig_bandos_pr11916.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15962.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11916.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211627.png

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

Summary

../../_images/fig_times20219.png

(a) Computation time