mp-677212/Ba3LiTa3Ti5O21/harm

Harmonic properties

../../_images/fig_bandos_pr5105.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7229.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5105.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24910.png

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

Summary

../../_images/fig_times9133.png

(a) Computation time