mp-542833-2/Zn3B2O6/harm

Equation of state

../../_images/fig_bm4698.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9356.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13112.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9356.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29118.png

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

Summary

../../_images/fig_times16299.png

(a) Computation time