mp-754556-2/Nb3N5/harm

Equation of state

../../_images/fig_bm1750.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3553.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4766.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3553.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23371.png

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

Summary

../../_images/fig_times6191.png

(a) Computation time