mp-18421-2/Ba2Ga2S5/harm

Equation of state

../../_images/fig_bm6944.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13870.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18268.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13870.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213498.png

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

Summary

../../_images/fig_times23253.png

(a) Computation time