mp-27833-2/Tl2TeCl6/harm

Equation of state

../../_images/fig_bm5821.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11925.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15966.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11925.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211631.png

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

Summary

../../_images/fig_times20228.png

(a) Computation time