mp-1200651/BaLa2Ti3O10/harm

Harmonic properties

../../_images/fig_bandos_pr15540.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19942.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15539.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215135.png

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

Summary

../../_images/fig_times25687.png

(a) Computation time