mp-977013/H6PbCI3N/harm

Harmonic properties

../../_images/fig_bandos_pr1047.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos975.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1047.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2915.png

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

Summary

../../_images/fig_times1563.png

(a) Computation time