mp-974035/Pb3I2Cl4O6/harm

Harmonic properties

../../_images/fig_bandos_pr1016.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos944.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1016.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2885.png

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

Summary

../../_images/fig_times1516.png

(a) Computation time