mp-569561-2/TeCl4/harm

Equation of state

../../_images/fig_bm3747.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7038.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10015.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7038.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26815.png

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

Summary

../../_images/fig_times12572.png

(a) Computation time