mp-775842-2/Bi24B2O39/harm

Equation of state

../../_images/fig_bm1026.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2236.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2435.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2236.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22057.png

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

Summary

../../_images/fig_times3547.png

(a) Computation time