mp-12992-2/BaTiO3/harm

Harmonic properties

../../_images/fig_bandos_pr15375.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19744.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15374.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214978.png

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

Summary

../../_images/fig_times25424.png

(a) Computation time