mp-778072/Ba2Y5F19/harm

Harmonic properties

../../_images/fig_bandos_pr2155.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2210.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2155.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21976.png

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

Summary

../../_images/fig_times3308.png

(a) Computation time