mp-12644/Ba2LuNbO6/harm

Equation of state

../../_images/fig_bm7654.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15681.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20057.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15680.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215276.png

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

Summary

../../_images/fig_times25859.png

(a) Computation time