mp-555150-2/KTaB2O6/harm

Harmonic properties

../../_images/fig_bandos_pr8854.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12480.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8854.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28615.png

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

Summary

../../_images/fig_times15531.png

(a) Computation time