mp-23844/HgHOF/harm

Equation of state

../../_images/fig_bm6223.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12516.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16847.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12516.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212215.png

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

Summary

../../_images/fig_times21280.png

(a) Computation time