mp-20337-2/ZrPbO3/harm

Equation of state

../../_images/fig_bm6723.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13463.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17823.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13463.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213099.png

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

Summary

../../_images/fig_times22658.png

(a) Computation time