mp-561446-2/BaCaGa4O8/harm

Equation of state

../../_images/fig_bm3897.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7398.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10416.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7398.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27162.png

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

Summary

../../_images/fig_times13107.png

(a) Computation time