mp-753460/BaCa2I6/harm

Harmonic properties

../../_images/fig_bandos_pr4008.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5335.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4008.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23821.png

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

Summary

../../_images/fig_times6939.png

(a) Computation time