mp-29711-2/Tl2Te3/harm

Equation of state

../../_images/fig_bm5515.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11290.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15271.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11290.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211006.png

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

Summary

../../_images/fig_times19280.png

(a) Computation time