mp-554718/BiB3O6/harm

Equation of state

../../_images/fig_bm4572.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9059.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12773.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9059.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28821.png

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

Summary

../../_images/fig_times15857.png

(a) Computation time