mp-23349-2/BiB3O6/harm

Equation of state

../../_images/fig_bm6295.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12631.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17003.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12631.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212328.png

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

Summary

../../_images/fig_times21459.png

(a) Computation time