mp-16998-2/Ba2Nb6Te2O21/harm

Equation of state

../../_images/fig_bm7090.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14155.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18549.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14155.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213783.png

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

Summary

../../_images/fig_times23667.png

(a) Computation time