mp-27794/BaB8O13/harm

Harmonic properties

../../_images/fig_bandos_pr11901.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15946.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11901.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211612.png

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

Summary

../../_images/fig_times20197.png

(a) Computation time