mp-777731-2/Ba6YBr15/harm

Equation of state

../../_images/fig_bm917.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2140.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2181.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2140.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21961.png

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

Summary

../../_images/fig_times3278.png

(a) Computation time