mp-28387/PAuCl8/harm

Harmonic properties

../../_images/fig_bandos_pr11835.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15851.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11835.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211546.png

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

Summary

../../_images/fig_times20079.png

(a) Computation time