mp-554918/BaY6Si3B6O24F2/harm

Harmonic properties

../../_images/fig_bandos_pr8794.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12390.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8794.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28555.png

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

Summary

../../_images/fig_times15425.png

(a) Computation time