mp-557974-2/BaZn2B2O6/harm

Equation of state

../../_images/fig_bm4206.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8235.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11577.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8235.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27997.png

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

Summary

../../_images/fig_times14481.png

(a) Computation time