mp-16998/Ba2Nb6Te2O21/harm

Harmonic properties

../../_images/fig_bandos_pr14154.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18548.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14154.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213782.png

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

Summary

../../_images/fig_times23666.png

(a) Computation time