mp-778072-2/Ba2Y5F19/harm

Equation of state

../../_images/fig_bm929.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2156.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2211.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2156.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21977.png

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

Summary

../../_images/fig_times3309.png

(a) Computation time