mp-27552-2/TlPbI3/harm

Equation of state

../../_images/fig_bm5954.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12139.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16241.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12139.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211840.png

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

Summary

../../_images/fig_times20571.png

(a) Computation time