mp-759069-2/BH3O3/harm

Harmonic properties

../../_images/fig_bandos_pr3031.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3885.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3031.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22851.png

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

Summary

../../_images/fig_times5187.png

(a) Computation time