mp-38125-2/Sm2CdSe4/harm

Equation of state

../../_images/fig_bm5271.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10611.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14543.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10611.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210346.png

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

Summary

../../_images/fig_times18239.png

(a) Computation time