mp-542302/CuBi3PbS6/harm

Harmonic properties

../../_images/fig_bandos_pr9306.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13046.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9306.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29068.png

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

Summary

../../_images/fig_times16217.png

(a) Computation time