mp-573888/Ba2ScCl7/harm

Harmonic properties

../../_images/fig_bandos_pr6725.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9666.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6725.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26514.png

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

Summary

../../_images/fig_times12078.png

(a) Computation time