mp-977011/H3PbCI3NF3/harm

Harmonic properties

../../_images/fig_bandos_pr1045.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos973.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1045.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2913.png

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

Summary

../../_images/fig_times1561.png

(a) Computation time