mp-11670/BaYSi4N7/harm

Harmonic properties

../../_images/fig_bandos_pr16830.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16829.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc216385.png

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

Summary

../../_images/fig_times27459.png

(a) Computation time