mp-2654-2/Al2S3/harm

Equation of state

../../_images/fig_bm6617.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13241.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17621.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13241.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212889.png

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

Summary

../../_images/fig_times22340.png

(a) Computation time