mp-556859-2/HgO/harm

Equation of state

../../_images/fig_bm4237.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8312.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11694.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8312.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28074.png

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

Summary

../../_images/fig_times14610.png

(a) Computation time