mp-29060-2/Ba5Si2N6/harm

Equation of state

../../_images/fig_bm5560.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11380.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15369.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11380.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211096.png

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

Summary

../../_images/fig_times19415.png

(a) Computation time