mp-865961/K3BiAs6Se12/harm

Harmonic properties

../../_images/fig_bandos_pr1580.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1509.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1580.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21419.png

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

Summary

../../_images/fig_times2371.png

(a) Computation time