mp-554885-2/Ba3Si6N4O9/harm

Harmonic properties

../../_images/fig_bandos_pr8789.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12380.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8789.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28550.png

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

Summary

../../_images/fig_times15413.png

(a) Computation time