mp-14150/Ca4Al6SO16/harm

Harmonic properties

../../_images/fig_bandos_pr14708.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19078.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14708.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214326.png

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

Summary

../../_images/fig_times24446.png

(a) Computation time