mp-10428/Cu8SiSe6/harm

Equation of state

../../_images/fig_bm190.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr573.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos497.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo573.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2491.png

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

Summary

../../_images/fig_times841.png

(a) Computation time