mp-16663-2/Ba6Y2Ti4O17/harm

Harmonic properties

../../_images/fig_bandos_pr14465.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18816.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14465.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214085.png

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

Summary

../../_images/fig_times24083.png

(a) Computation time