mp-19799/BaPbF6/harm

Harmonic properties

../../_images/fig_bandos_pr13396.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17760.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13396.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213035.png

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

Summary

../../_images/fig_times22561.png

(a) Computation time