mp-569157/BiI3/harm

Harmonic properties

../../_images/fig_bandos_pr6996.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9981.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6996.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26773.png

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

Summary

../../_images/fig_times12516.png

(a) Computation time