mp-677164-2/CuAs2Pb6Cl7O6/harm

Harmonic properties

../../_images/fig_bandos_pr5101.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7221.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5101.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24906.png

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

Summary

../../_images/fig_times9125.png

(a) Computation time