mp-1227328/CaB2C6/harm

Harmonic properties

../../_images/fig_bandos_pr15114.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19486.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15113.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214729.png

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

Summary

../../_images/fig_times25014.png

(a) Computation time