mp-27386-2/TlHg5Cl11/harm

Equation of state

../../_images/fig_bm5908.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12069.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16145.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12069.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211771.png

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

Summary

../../_images/fig_times20454.png

(a) Computation time