mp-556004/Ba3In2Br2O5/harm

Harmonic properties

../../_images/fig_bandos_pr8734.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12276.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8734.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28495.png

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

Summary

../../_images/fig_times15301.png

(a) Computation time