mp-23380-2/Tl3PbI5/harm

Equation of state

../../_images/fig_bm6306.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12651.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17025.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12651.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212348.png

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

Summary

../../_images/fig_times21486.png

(a) Computation time