mp-9711/Ba2Si5N8/harm

Harmonic properties

../../_images/fig_bandos_pr1199.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1116.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1199.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21065.png

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

Summary

../../_images/fig_times1801.png

(a) Computation time