mp-653930/CuAs2Pb8Cl5O9/harm

Harmonic properties

../../_images/fig_bandos_pr5336.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7669.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5336.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25141.png

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

Summary

../../_images/fig_times9646.png

(a) Computation time