mp-239/BaS3/harm

Harmonic properties

../../_images/fig_bandos_pr345.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo345.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc2288.png

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

Summary

../../_images/fig_times552.png

(a) Computation time