mp-561125/Ba5P3BrO12/harm

Harmonic properties

../../_images/fig_bandos_pr7317.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10300.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7317.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27081.png

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

Summary

../../_images/fig_times12983.png

(a) Computation time