mp-557968/Ba2Ti2Si2O9F2/harm

Harmonic properties

../../_images/fig_bandos_pr8231.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11573.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8231.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27993.png

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

Summary

../../_images/fig_times14477.png

(a) Computation time