mp-12797/BaBe2Si2O7/harm

Harmonic properties

../../_images/fig_bandos_pr15695.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20065.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15694.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215290.png

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

Summary

../../_images/fig_times25876.png

(a) Computation time