mp-22230/BaPbO3/harm

Equation of state

../../_images/fig_bm6508.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13037.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17416.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13037.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212717.png

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

Summary

../../_images/fig_times22028.png

(a) Computation time