mp-17024/Ba2NbN3/harm

Harmonic properties

../../_images/fig_bandos_pr14165.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18560.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14165.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213793.png

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

Summary

../../_images/fig_times23680.png

(a) Computation time