mp-17944/NaCaAlF6/harm

Harmonic properties

../../_images/fig_bandos_pr14080.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18459.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14080.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213708.png

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

Summary

../../_images/fig_times23548.png

(a) Computation time