mp-770118/Ba3Ti2O7/harm

Harmonic properties

../../_images/fig_bandos_pr2703.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3277.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2703.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22524.png

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

Summary

../../_images/fig_times4501.png

(a) Computation time