mp-567771/BaSi6N8/harm

Harmonic properties

../../_images/fig_bandos_pr7204.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10189.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7204.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26972.png

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

Summary

../../_images/fig_times12819.png

(a) Computation time