mp-1193601/BaBr2O11/harm

Harmonic properties

../../_images/fig_bandos_pr15835.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20234.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15834.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215430.png

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

Summary

../../_images/fig_times26090.png

(a) Computation time