mp-15983/Ba2NaNb5O15/harm

Harmonic properties

../../_images/fig_bandos_pr14365.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18743.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14365.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213990.png

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

Summary

../../_images/fig_times23957.png

(a) Computation time