mp-542863/Ca7NbSi4O17F/harm

Harmonic properties

../../_images/fig_bandos_pr9357.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13116.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9357.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29119.png

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

Summary

../../_images/fig_times16303.png

(a) Computation time