mp-621924-3/BaCdGaF7/harm

Equation of state

../../_images/fig_bm3200.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6070.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8933.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6070.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25861.png

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

Summary

../../_images/fig_times11107.png

(a) Computation time