mp-17400-2/Ba2TaN3/harm

Equation of state

../../_images/fig_bm7148.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14272.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18669.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14272.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213900.png

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

Summary

../../_images/fig_times23838.png

(a) Computation time