mp-560030/CaF2/harm

Harmonic properties

../../_images/fig_bandos_pr7739.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10857.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7739.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27502.png

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

Summary

../../_images/fig_times13651.png

(a) Computation time