mp-569149/K2TeCl6/harm

Equation of state

../../_images/fig_bm3736.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6995.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9979.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6995.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26772.png

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

Summary

../../_images/fig_times12514.png

(a) Computation time