mp-531213/Ca13Y6F43/harm

Harmonic properties

../../_images/fig_bandos_pr9647.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13484.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9647.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29408.png

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

Summary

../../_images/fig_times16777.png

(a) Computation time