mp-12797-2/BaBe2Si2O7/harm

Equation of state

../../_images/fig_bm7662.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15696.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20066.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15695.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215291.png

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

Summary

../../_images/fig_times25877.png

(a) Computation time