mp-542832/Ba3Lu4O9/harm

Harmonic properties

../../_images/fig_bandos_pr9353.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13109.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9353.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29115.png

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

Summary

../../_images/fig_times16296.png

(a) Computation time