mp-9711-2/Ba2Si5N8/harm

Equation of state

../../_images/fig_bm409.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1200.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1117.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1200.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21066.png

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

Summary

../../_images/fig_times1802.png

(a) Computation time