mp-555050-2/BaNb2O6/harm

Harmonic properties

../../_images/fig_bandos_pr8824.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12435.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8824.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28585.png

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

Summary

../../_images/fig_times15477.png

(a) Computation time