mp-766351/Ba2CaI6/harm

Harmonic properties

../../_images/fig_bandos_pr2768.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3398.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2768.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22589.png

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

Summary

../../_images/fig_times4635.png

(a) Computation time