mp-1019575/Ca4Al6SO16/harm

Harmonic properties

../../_images/fig_bandos_pr62.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos66.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo62.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc261.png

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

Summary

../../_images/fig_times104.png

(a) Computation time