mp-21554/P3Pb5O12F/harm

Harmonic properties

../../_images/fig_bandos_pr13341.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17700.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13341.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212981.png

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

Summary

../../_images/fig_times22479.png

(a) Computation time