mp-555730/Na2Ca3Al2F14/harm

Harmonic properties

../../_images/fig_bandos_pr8660.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12170.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8660.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28421.png

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

Summary

../../_images/fig_times15180.png

(a) Computation time