mp-756451/CaPbI4/harm

Equation of state

../../_images/fig_bm1548.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3307.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4377.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3307.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23126.png

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

Summary

../../_images/fig_times5723.png

(a) Computation time