mp-555438/Ba3AlF9/harm

Harmonic properties

../../_images/fig_bandos_pr8612.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12110.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8612.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28373.png

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

Summary

../../_images/fig_times15107.png

(a) Computation time