mp-553281-2/Ba2LaNbO6/harm

Equation of state

../../_images/fig_bm4620.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9191.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12897.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9191.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28953.png

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

Summary

../../_images/fig_times16034.png

(a) Computation time