mp-1079705-2/Ba2LuTaO6/harm

Harmonic properties

../../_images/fig_bandos_pr16952.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21260.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16951.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216504.png

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

Summary

../../_images/fig_times27633.png

(a) Computation time