mp-753600/Bi3O4F/harm

Harmonic properties

../../_images/fig_bandos_pr3708.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4942.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3708.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23524.png

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

Summary

../../_images/fig_times6440.png

(a) Computation time