mp-867953/Ba2CaI6/harm

Harmonic properties

../../_images/fig_bandos_pr1339.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1266.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1339.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21195.png

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

Summary

../../_images/fig_times2017.png

(a) Computation time