mp-10796/HgSeO4/harm

Equation of state

../../_images/fig_bm229.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr652.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos553.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo652.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2563.png

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

Summary

../../_images/fig_times947.png

(a) Computation time