mp-7739-2/Ba2ZnF6/harm

Equation of state

../../_images/fig_bm2321.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4644.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6463.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4644.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24456.png

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

Summary

../../_images/fig_times8242.png

(a) Computation time