mp-686042/Zn4B2O7/harm

Harmonic properties

../../_images/fig_bandos_pr5022.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7056.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5022.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24827.png

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

Summary

../../_images/fig_times8947.png

(a) Computation time