mp-29226-2/Ca3Ga4O9/harm

Equation of state

../../_images/fig_bm5592.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11450.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15448.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11450.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211166.png

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

Summary

../../_images/fig_times19522.png

(a) Computation time