mp-768427/Ba2YBr7/harm

Harmonic properties

../../_images/fig_bandos_pr2846.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3535.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2846.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22667.png

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

Summary

../../_images/fig_times4797.png

(a) Computation time