mp-3080-2/Ca5Ga6O14/harm

Equation of state

../../_images/fig_bm5321.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10834.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14746.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10834.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210561.png

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

Summary

../../_images/fig_times18550.png

(a) Computation time