mp-773900-2/BaCa2I6/harm

Equation of state

../../_images/fig_bm1160.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2378.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2767.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2378.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22199.png

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

Summary

../../_images/fig_times3904.png

(a) Computation time