mp-7667-2/K2S3/harm

Equation of state

../../_images/fig_bm2311.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4626.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6445.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4626.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24438.png

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

Summary

../../_images/fig_times8217.png

(a) Computation time