mp-777883/Ba6YCl15/harm

Harmonic properties

../../_images/fig_bandos_pr2148.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2193.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2148.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21969.png

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

Summary

../../_images/fig_times3291.png

(a) Computation time