mp-558403/P2PbXe3F18/harm

Harmonic properties

../../_images/fig_bandos_pr8013.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11269.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8013.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27775.png

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

Summary

../../_images/fig_times14128.png

(a) Computation time