mp-1044546/Ba2AlSn2F11/harm

Harmonic properties

../../_images/fig_bandos_pr17033.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21369.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17032.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216585.png

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

Summary

../../_images/fig_times27768.png

(a) Computation time