mp-20461/BaPbO3/harm

Equation of state

../../_images/fig_bm6729.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13474.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17833.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13474.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213110.png

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

Summary

../../_images/fig_times22676.png

(a) Computation time