mp-20463/CaPbF6/harm

Harmonic properties

../../_images/fig_bandos_pr13476.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17835.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13476.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213112.png

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

Summary

../../_images/fig_times22678.png

(a) Computation time