mp-5363-2/Hg2TeO5/harm

Equation of state

../../_images/fig_bm4963.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9948.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13875.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9948.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29701.png

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

Summary

../../_images/fig_times17286.png

(a) Computation time