mp-23380/Tl3PbI5/harm

Harmonic properties

../../_images/fig_bandos_pr12650.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17024.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12650.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212347.png

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

Summary

../../_images/fig_times21485.png

(a) Computation time