mp-23195-2/Bi2O3/harm

Equation of state

../../_images/fig_bm6466.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12942.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17332.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12942.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212633.png

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

Summary

../../_images/fig_times21897.png

(a) Computation time