mp-17400/Ba2TaN3/harm

Harmonic properties

../../_images/fig_bandos_pr14271.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18668.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14271.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213899.png

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

Summary

../../_images/fig_times23837.png

(a) Computation time