mp-1019531/BaAl2Si3N4O4/harm

Harmonic properties

../../_images/fig_bandos_pr53.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos55.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo53.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc252.png

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

Summary

../../_images/fig_times92.png

(a) Computation time