mp-561299/As2Pb4S6ICl/harm

Harmonic properties

../../_images/fig_bandos_pr7364.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10366.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7364.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27128.png

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

Summary

../../_images/fig_times13053.png

(a) Computation time