mp-1019537/BaAlSi4N5O3/harm

Harmonic properties

../../_images/fig_bandos_pr54.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos56.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo54.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc253.png

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

Summary

../../_images/fig_times93.png

(a) Computation time