mp-554762/KXeO3F/harm

Harmonic properties

../../_images/fig_bandos_pr9077.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12796.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9077.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28839.png

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

Summary

../../_images/fig_times15885.png

(a) Computation time