mp-31069/P2Pb8O13/harm

Harmonic properties

../../_images/fig_bandos_pr10714.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14635.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10714.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210447.png

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

Summary

../../_images/fig_times18384.png

(a) Computation time