mp-31135/Si19Te8/harm

Harmonic properties

../../_images/fig_bandos_pr10731.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14652.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10731.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210464.png

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

Summary

../../_images/fig_times18405.png

(a) Computation time