mp-777883-2/Ba6YCl15/harm

Equation of state

../../_images/fig_bm923.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2149.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2194.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2149.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21970.png

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

Summary

../../_images/fig_times3292.png

(a) Computation time