mp-554801/Ca3Nb4O12F2/harm

Harmonic properties

../../_images/fig_bandos_pr8773.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12341.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8773.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28534.png

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

Summary

../../_images/fig_times15371.png

(a) Computation time