mp-561234/BaNaZr2F11/harm

Harmonic properties

../../_images/fig_bandos_pr7344.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10339.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7344.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27108.png

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

Summary

../../_images/fig_times13024.png

(a) Computation time