mp-770836/Ba5Sc6O14/harm

Harmonic properties

../../_images/fig_bandos_pr2465.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2916.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2465.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22286.png

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

Summary

../../_images/fig_times4063.png

(a) Computation time