mp-23544-2/Bi4Br2O5/harm

Equation of state

../../_images/fig_bm6355.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12738.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17119.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12738.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212434.png

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

Summary

../../_images/fig_times21615.png

(a) Computation time