mp-1202623/BaLa2Ti3O10/harm

Harmonic properties

../../_images/fig_bandos_pr15383.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19756.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15382.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214986.png

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

Summary

../../_images/fig_times25440.png

(a) Computation time