mp-562057/Cs2Ca2Be3F12/harm

Harmonic properties

../../_images/fig_bandos_pr7450.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10482.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7450.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27214.png

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

Summary

../../_images/fig_times13194.png

(a) Computation time