mp-554034-2/KLa2NbO6/harm

Harmonic properties

../../_images/fig_bandos_pr9245.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12966.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9245.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29007.png

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

Summary

../../_images/fig_times16120.png

(a) Computation time