mp-554615-2/KErP4O12/harm

Harmonic properties

../../_images/fig_bandos_pr9038.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12743.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9038.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28800.png

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

Summary

../../_images/fig_times15824.png

(a) Computation time