mp-15983-2/Ba2NaNb5O15/harm

Equation of state

../../_images/fig_bm7186.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14366.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18744.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14366.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213991.png

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

Summary

../../_images/fig_times23958.png

(a) Computation time