mp-1077107/HgO/harm

Harmonic properties

../../_images/fig_bandos_pr16835.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21157.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16834.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216390.png

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

Summary

../../_images/fig_times27474.png

(a) Computation time