mp-1111079/K3ScF6/harm

Harmonic properties

../../_images/fig_bandos_pr16330.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20763.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16329.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215920.png

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

Summary

../../_images/fig_times26830.png

(a) Computation time