mp-556024/Na2TiF6/harm

Harmonic properties

../../_images/fig_bandos_pr8743.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12293.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8743.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28504.png

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

Summary

../../_images/fig_times15318.png

(a) Computation time