mp-36912-2/Pr2CdS4/harm

Equation of state

../../_images/fig_bm5256.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10573.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14493.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10573.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210309.png

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

Summary

../../_images/fig_times18176.png

(a) Computation time