mp-550117-2/Sm4Se3O4/harm

Equation of state

../../_images/fig_bm4589.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9106.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12818.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9106.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28868.png

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

Summary

../../_images/fig_times15921.png

(a) Computation time