mp-1193116/KBe2B3O7/harm

Harmonic properties

../../_images/fig_bandos_pr15824.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20214.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15823.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215419.png

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

Summary

../../_images/fig_times26067.png

(a) Computation time