mp-11000-2/CaB4O7/harm

Harmonic properties

../../_images/fig_bandos_pr698.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos577.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo698.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2609.png

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

Summary

../../_images/fig_times999.png

(a) Computation time