mp-1206058/TlCl3/harm

Harmonic properties

../../_images/fig_bandos_pr15440.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19819.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15439.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215043.png

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

Summary

../../_images/fig_times25522.png

(a) Computation time