mp-28057-2/BaBi2S4/harm

Equation of state

../../_images/fig_bm5875.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12024.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16084.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12024.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211727.png

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

Summary

../../_images/fig_times20377.png

(a) Computation time