mp-1189018/Na5Hf2F13/harm

Harmonic properties

../../_images/fig_bandos_pr15894.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20308.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15893.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215489.png

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

Summary

../../_images/fig_times26190.png

(a) Computation time