mp-16792-2/Ba4LiTa3O12/harm

Equation of state

../../_images/fig_bm7233.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14482.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18832.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14482.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214101.png

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

Summary

../../_images/fig_times24110.png

(a) Computation time