mp-567771-2/BaSi6N8/harm

Equation of state

../../_images/fig_bm3818.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7205.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10190.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7205.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26973.png

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

Summary

../../_images/fig_times12820.png

(a) Computation time