mp-772114/BaLaI5/harm

Harmonic properties

../../_images/fig_bandos_pr2537.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3039.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2537.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22358.png

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

Summary

../../_images/fig_times4205.png

(a) Computation time