mp-27853/Hg3Te2Br2/harm

Equation of state

../../_images/fig_bm5829.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11935.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15979.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11935.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211640.png

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

Summary

../../_images/fig_times20243.png

(a) Computation time