mp-17245/Na3TaF8/harm

Harmonic properties

../../_images/fig_bandos_pr14226.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18625.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14226.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213854.png

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

Summary

../../_images/fig_times23777.png

(a) Computation time