mp-684-2/BaS2/harm

Harmonic properties

../../_images/fig_bandos_pr432.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos399.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo432.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2358.png

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

Summary

../../_images/fig_times668.png

(a) Computation time