mp-557224-2/HgSeO3/harm

Equation of state

../../_images/fig_bm4265.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8391.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11795.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8391.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28153.png

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

Summary

../../_images/fig_times14735.png

(a) Computation time