mp-557176/Ba5B4O10F2/harm

Harmonic properties

../../_images/fig_bandos_pr8382.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11781.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8382.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28144.png

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

Summary

../../_images/fig_times14719.png

(a) Computation time