mp-867674/Ba3CaI8/harm

Harmonic properties

../../_images/fig_bandos_pr1329.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1253.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1329.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21185.png

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

Summary

../../_images/fig_times2000.png

(a) Computation time