mp-12637/Ba2NdNbO6/harm

Equation of state

../../_images/fig_bm7650.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15674.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20050.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15673.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215269.png

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

Summary

../../_images/fig_times25852.png

(a) Computation time