mp-31243/BaAs2/harm

Harmonic properties

../../_images/fig_bandos_pr10736.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14658.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10736.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210468.png

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

Summary

../../_images/fig_times18414.png

(a) Computation time