mp-29302/Ba3Ga2S6/harm

Harmonic properties

../../_images/fig_bandos_pr11482.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15486.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11482.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211197.png

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

Summary

../../_images/fig_times19575.png

(a) Computation time