mp-766313/BaCa2I6/harm

Harmonic properties

../../_images/fig_bandos_pr2759.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3387.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2759.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22580.png

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

Summary

../../_images/fig_times4621.png

(a) Computation time