mp-18421/Ba2Ga2S5/harm

Harmonic properties

../../_images/fig_bandos_pr13869.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18267.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13869.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213497.png

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

Summary

../../_images/fig_times23252.png

(a) Computation time