mp-565597/Cu3P4S4I3/harm

Harmonic properties

../../_images/fig_bandos_pr7129.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10121.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7129.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26900.png

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

Summary

../../_images/fig_times12717.png

(a) Computation time