mp-675010/CsHgCl3/harm

Harmonic properties

../../_images/fig_bandos_pr5200.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7417.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5200.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25005.png

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

Summary

../../_images/fig_times9348.png

(a) Computation time