mp-553897/Ba2Si3O8/harm

Harmonic properties

../../_images/fig_bandos_pr9206.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12908.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9206.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28968.png

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

Summary

../../_images/fig_times16055.png

(a) Computation time