mp-554718-2/BiB3O6/harm

Harmonic properties

../../_images/fig_bandos_pr9060.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12774.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9060.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28822.png

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

Summary

../../_images/fig_times15858.png

(a) Computation time