mp-569940/K3Bi/harm

Harmonic properties

../../_images/fig_bandos_pr7075.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10051.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7075.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26851.png

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

Summary

../../_images/fig_times12624.png

(a) Computation time