mp-12266-2/CaCuF4/harm

Equation of state

../../_images/fig_bm7615.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15590.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20000.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15589.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215185.png

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

Summary

../../_images/fig_times25754.png

(a) Computation time