mp-29510-2/Hg2TeO3/harm

Equation of state

../../_images/fig_bm5486.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11231.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15195.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11231.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210947.png

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

Summary

../../_images/fig_times19182.png

(a) Computation time