mp-756245-2/BaYI5/harm

Harmonic properties

../../_images/fig_bandos_pr3265.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4327.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3265.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23084.png

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

Summary

../../_images/fig_times5662.png

(a) Computation time