mp-7826/HgO/harm

Harmonic properties

../../_images/fig_bandos_pr4331.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6109.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4331.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24144.png

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

Summary

../../_images/fig_times7750.png

(a) Computation time