mp-3772-2/CdGa2Se4/harm

Equation of state

../../_images/fig_bm5415.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11007.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14915.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11007.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210731.png

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

Summary

../../_images/fig_times18795.png

(a) Computation time